Registration Dossier
Registration Dossier
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EC number: 305-488-1 | CAS number: 94552-41-7
Physical & Chemical properties
Vapour pressure
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Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- experimental study
- Adequacy of study:
- disregarded due to major methodological deficiencies
- Study period:
- From July 14, 2017 to November 13, 2017
- Reliability:
- 3 (not reliable)
- Rationale for reliability incl. deficiencies:
- unsuitable test system
- Remarks:
- unsuitable test method for UVCBs
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.4 (Vapour Pressure)
- Deviations:
- not specified
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- Deviations:
- not specified
- GLP compliance:
- yes
- Type of method:
- isoteniscope
- Key result
- Test no.:
- #1
- Temp.:
- ca. 20 °C
- Vapour pressure:
- < 100 Pa
- Conclusions:
- Under study conditions, the vapour pressure of the test substance was determined to be <100 Pa at 20°C.
- Executive summary:
A study was conducted to determine the vapour pressure of the test substance, using the isoteniscope method, according to the EU Method A.4. Under study conditions, the vapour pressure of the test substance was determined to be <100 Pa at 20°C (Chilworth, 2017).
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the vapour pressure values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components.
- Key result
- Test no.:
- #1
- Temp.:
- ca. 25 °C
- Vapour pressure:
- ca. 0 Pa
- Remarks on result:
- other: Weighted average vapour pressure estimation using MPBPWIN v.1.43
- Conclusions:
- Using the Modified Grain method of the MPBPWIN v1.43 program (EPI Suite v4.11), the weighted average vapour pressure of the test substance was calculated to be 1.51E-17 Pa.
- Executive summary:
The vapour pressure (VP) value for the test substance, was estimated using the Modified Grain method of the MPBPWIN v1.43 program of EPI Suite v4.11. Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the vapour pressure values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the vapour pressure estimation for the individual constituents. The vapour pressure estimates for the individual constituents ranged from 4.2E-19 to 2.52E-16 Pa, leading to an overall weighted average vapour pressure of the test substance at 1.51E-17 Pa (US EPA, 2018), indicating low volatility (ECHA R.7c, 2017). The vapour pressure estimates were not completely within the applicability domain of the model, hence are considered to be reliable with restrictions.
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Deviations:
- not applicable
- Principles of method if other than guideline:
- Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the vapour pressure values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components.
- Key result
- Temp.:
- ca. 25 °C
- Vapour pressure:
- ca. 0 Pa
- Remarks on result:
- other: Weighted average vapour pressure estimation using T.E.S.T. v4.2.1
- Conclusions:
- Using the Nearest neighbor method of the T.E.S.T. v4.2.1 program, the vapour pressure of the test substance was calculated to be 6.24E-05 Pa.
- Executive summary:
The vapour pressure (VP) value for the test substance was estimated using the Nearest neighbour method of the T.E.S.T. v4.2.1 program. SMILES code was used as the input parameter for the vapour pressure estimation for the test substance. Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the vapour pressure values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. The estimated vapour pressure of the constituents were found to range from 1.76E-07 to 2.34E-06 leading to a weighted average value of 6.24E-05 (US EPA, 2018), indicating that the test substance has low volatility (ECHA R.7c, 2017). However, the confidence in the prediction is considered to be low, as the mean absolute error (MAE) values for similar chemicals (≥0.5) were determined to be higher (i.e., 0.98 to 1.30 and 0.58 to 0.96) in comparison to the MAE values for external and training data set (i.e. 0.82 and 0.72). The estimate for the test substance considered to be reliable with restrictions, as it does not completely fall within the applicability domain.
Referenceopen allclose all
Result
|
Deionised Water (reference) |
Test substance |
Test 1 |
2320 Pa |
< 100 Pa |
Test 2 |
2333 Pa |
< 100 Pa |
Test 3 |
2333 Pa |
< 100 Pa |
Average |
2329 Pa |
< 100 Pa |
QSAR Prediction results
| Chemical names | SMILES | Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) | VP (Pa) | VP (Pa)*xi | Domain evaulation |
| [3‐(docos‐13‐enamido)propyl](ethyl)dimethylazanium ethyl sulfate (C22:1) | CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCC[N](C)(C)(CC)[O]S(=O)(=O)OCC | 0.496371065 | 1.46E-18 | 7.25E-19 | ID (Molecular weight and Melting point) OD(Boiling point, Vapour pressure) |
| Ethyldimethyl[3‐(octadec‐9‐enamido)propyl]azanium ethyl sulfate (C18:1) |
CCCCCCCCC=CCCCCCCCC(=O)NCCC[N](C)(C)(CC)[O]S(=O)(=O)OCC | 0.14374528 | 3.25E-17 | 4.67E-18 | ID (Molecular weight and Melting point) OD(Boiling point, Vapour pressure) |
| Ethyldimethyl[3-(octadeca-9,12-dienamido)propyl]azanium ethyl sulfate (C18:2) | CCCCCC=CCC=CCCCCCCCC(=O)NCCC[N](C)(C)(CC)[O]S(=O)(=O)OCC | 0.106940287 | 2.47E-17 | 2.64E-18 | ID (Molecular weight and Melting point) OD(Boiling point, Vapour pressure) |
| 1-ethyl-1,1-dimethyl-2-[3-(octadeca-9,12,15-trienamido)propyl]hydrazinium ethyl sulfate (C18:3) | CCC=CCC=CCC=CCCCCCCCC(=O)NCCCN[N](C)(C)(CC)[O]S(=O)(=O)OCC | 0.072169362 | 1.88E-17 | 1.36E-18 | ID (Molecular weight and Melting point) OD(Boiling point, Vapour pressure) |
| Ethyl[3-(icos-13-enamido)propyl]dimethylazanium ethyl sulfate (C20:1) | CCCCCCC=CCCCCCCCCCCCC(=O)NCCC[N](C)(C)(CC)[O]S(=O)(=O)OCC | 0.083321224 | 6.34E-18 | 5.28E-19 | ID (Molecular weight and Melting point) OD(Boiling point, Vapour pressure) |
| Ethyldimethyl(3-tetracosanamidopropyl)azanium ethyl sulfate (C24:0) | CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC[N](C)(C)(CC)[O]S(=O)(=O)OCC | 0.053133919 | 4.2E-19 | 2.23E-20 | ID (Molecular weight and Melting point) OD(Boiling point, Vapour pressure) |
| (3-docosanamidopropyl)(ethyl)dimethylazanium ethyl sulfate (C22:0) | CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC[N](C)(C)(CC)[O]S(=O)(=O)OCC | 0.024054062 | 1.83E-18 | 4.4E-20 | ID (Molecular weight and Melting point) OD(Boiling point, Vapour pressure) |
| Ethyl(3-hexadecanamidopropyl)dimethylazanium ethyl sulfate (C16:0) | CCCCCCCCCCCCCCCC(=O)NCCC[N](C)(C)(CC)[O]S(=O)(=O)OCC | 0.020264801 | 2.52E-16 | 5.11E-18 | ID (Molecular weight and Melting point) OD(Boiling point, Vapour pressure) |
| 1.000 | 1.51E-17 |
ID - In Domain, OD - Out Domain
BP - Boiling Point, MP - Melting Point, VP - Vapour pressure
| Experimental Database Structure Match: no data | |||
| SMILES : CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCCN(C)(C)(CC)OS(=O)(=O)OCC | |||
| CHEM : | |||
| MOL FOR: C31 H64 N2 O5 S1 | MW (Training set) | MW (Validation) | |
| MOL WT : 576.93 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 827.86 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 349.84 deg C (Adapted Joback Method) | |||
| Melting Point: 349.84 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 349.84 deg C (Weighted Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 827.86 deg C (estimated)) | |||
| (Using MP: 349.84 deg C (estimated)) | |||
| VP: 3.91E-035 mm Hg (Antoine Method) | |||
| : 5.21E-033 Pa (Antoine Method) | |||
| VP: 1.1E-020 mm Hg (Modified Grain Method) | |||
| : 1.46E-018 Pa (Modified Grain Method) | |||
| VP: 6.51E-020 mm Hg (Mackay Method) | |||
| : 8.68E-018 Pa (Mackay Method) | |||
| Selected VP: 1.1E-020 mm Hg (Modified Grain Method) | VP cut off | ||
| : 1.46E-018 Pa (Modified Grain Method) | OD | 0.0001333 Pa | |
| Subcooled liquid VP: 5.62E-017 mm Hg (25 deg C, Mod-Grain method) | |||
| : 7.49E-015 Pa (25 deg C, Mod-Grain method) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 5 | -CH3 | 21.98 | 109.90 | |||
| Group | 23 | -CH2- | 24.22 | 557.06 | |||
| Group | 2 | =CH- | 27.95 | 55.90 | |||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
| Group | 1 | -C(=O)NH- | 225.09 | 225.09 | |||
| Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 1708.03 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 1101.02 | |||
| | BOILING POINT in deg C | 827.86 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 5 | -CH3 | -5.10 | -25.50 | |||
| Group | 23 | -CH2- | 11.27 | 259.21 | |||
| Group | 2 | =CH- | 8.73 | 17.46 | |||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
| Group | 1 | -C(=O)NH- | 225.00 | 225.00 | |||
| Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 1133.13 | |||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| | MELTING POINT in deg C | 349.84 | |||
| ------------------------------------------------------- | |||
| Experimental Database Structure Match: no data | |||
| SMILES : CCCCCCCCC=CCCCCCCCC(=O)NCCCN(C)(C)(CC)OS(=O)(=O)OCC | |||
| CHEM : | |||
| MOL FOR: C27 H56 N2 O5 S1 | MW (Training set) | MW (Validation) | |
| MOL WT : 520.82 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 781.44 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 349.84 deg C (Adapted Joback Method) | |||
| Melting Point: 342.62 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 346.23 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 344.07 deg C (Weighted Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 781.44 deg C (estimated)) | |||
| (Using MP: 344.07 deg C (estimated)) | |||
| VP: 1.27E-030 mm Hg (Antoine Method) | |||
| : 1.69E-028 Pa (Antoine Method) | |||
| VP: 2.44E-019 mm Hg (Modified Grain Method) | |||
| : 3.25E-017 Pa (Modified Grain Method) | |||
| VP: 1.43E-018 mm Hg (Mackay Method) | |||
| : 1.91E-016 Pa (Mackay Method) | |||
| Selected VP: 2.44E-019 mm Hg (Modified Grain Method) | VP cut off | ||
| : 3.25E-017 Pa (Modified Grain Method) | OD | 0.0001333 Pa | |
| Subcooled liquid VP: 1.05E-015 mm Hg (25 deg C, Mod-Grain method) | |||
| : 1.4E-013 Pa (25 deg C, Mod-Grain method) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 5 | -CH3 | 21.98 | 109.90 | |||
| Group | 19 | -CH2- | 24.22 | 460.18 | |||
| Group | 2 | =CH- | 27.95 | 55.90 | |||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
| Group | 1 | -C(=O)NH- | 225.09 | 225.09 | |||
| Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 1611.15 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 1054.60 | |||
| | BOILING POINT in deg C | 781.44 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 5 | -CH3 | -5.10 | -25.50 | |||
| Group | 19 | -CH2- | 11.27 | 214.13 | |||
| Group | 2 | =CH- | 8.73 | 17.46 | |||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
| Group | 1 | -C(=O)NH- | 225.00 | 225.00 | |||
| Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 1088.05 | |||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| | MELTING POINT in deg C | 349.84 | |||
| ------------------------------------------------------- | |||
| Experimental Database Structure Match: no data | |||
| SMILES : CCCCCC=CCC=CCCCCCCCC(=O)NCCCN(C)(C)(CC)OS(=O)(=O)OCC | |||
| CHEM : | |||
| MOL FOR: C27 H54 N2 O5 S1 | MW (Training set) | MW (Validation) | |
| MOL WT : 518.80 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 785.02 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 349.84 deg C (Adapted Joback Method) | |||
| Melting Point: 344.71 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 347.27 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 345.74 deg C (Weighted Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 785.02 deg C (estimated)) | |||
| (Using MP: 345.74 deg C (estimated)) | |||
| VP: 5.81E-031 mm Hg (Antoine Method) | |||
| : 7.75E-029 Pa (Antoine Method) | |||
| VP: 1.85E-019 mm Hg (Modified Grain Method) | |||
| : 2.47E-017 Pa (Modified Grain Method) | |||
| VP: 1.1E-018 mm Hg (Mackay Method) | |||
| : 1.47E-016 Pa (Mackay Method) | |||
| Selected VP: 1.85E-019 mm Hg (Modified Grain Method) | VP cut off | ||
| : 2.47E-017 Pa (Modified Grain Method) | OD | 0.0001333 Pa | |
| Subcooled liquid VP: 8.39E-016 mm Hg (25 deg C, Mod-Grain method) | |||
| : 1.12E-013 Pa (25 deg C, Mod-Grain method) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 5 | -CH3 | 21.98 | 109.90 | |||
| Group | 17 | -CH2- | 24.22 | 411.74 | |||
| Group | 4 | =CH- | 27.95 | 111.80 | |||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
| Group | 1 | -C(=O)NH- | 225.09 | 225.09 | |||
| Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 1618.61 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 1058.18 | |||
| | BOILING POINT in deg C | 785.02 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 5 | -CH3 | -5.10 | -25.50 | |||
| Group | 17 | -CH2- | 11.27 | 191.59 | |||
| Group | 4 | =CH- | 8.73 | 34.92 | |||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
| Group | 1 | -C(=O)NH- | 225.00 | 225.00 | |||
| Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 1082.97 | |||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| | MELTING POINT in deg C | 349.84 | |||
| ------------------------------------------------------- | |||
| Experimental Database Structure Match: no data | |||
| SMILES : CCC=CCC=CCC=CCCCCCCCC(=O)NCCCN(C)(C)(CC)OS(=O)(=O)OCC | |||
| CHEM : | |||
| MOL FOR: C27 H52 N2 O5 S1 | MW (Training set) | MW (Validation) | |
| MOL WT : 516.79 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 788.59 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 349.84 deg C (Adapted Joback Method) | |||
| Melting Point: 346.80 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 348.32 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 347.40 deg C (Weighted Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 788.59 deg C (estimated)) | |||
| (Using MP: 347.40 deg C (estimated)) | |||
| VP: 2.64E-031 mm Hg (Antoine Method) | |||
| : 3.52E-029 Pa (Antoine Method) | |||
| VP: 1.41E-019 mm Hg (Modified Grain Method) | |||
| : 1.88E-017 Pa (Modified Grain Method) | |||
| VP: 8.44E-019 mm Hg (Mackay Method) | |||
| : 1.12E-016 Pa (Mackay Method) | |||
| Selected VP: 1.41E-019 mm Hg (Modified Grain Method) | VP cut off | ||
| : 1.88E-017 Pa (Modified Grain Method) | OD | 0.0001333 Pa | |
| Subcooled liquid VP: 6.7E-016 mm Hg (25 deg C, Mod-Grain method) | |||
| : 8.93E-014 Pa (25 deg C, Mod-Grain method) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 5 | -CH3 | 21.98 | 109.90 | |||
| Group | 15 | -CH2- | 24.22 | 363.30 | |||
| Group | 6 | =CH- | 27.95 | 167.70 | |||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
| Group | 1 | -C(=O)NH- | 225.09 | 225.09 | |||
| Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 1626.07 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 1061.75 | |||
| | BOILING POINT in deg C | 788.59 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 5 | -CH3 | -5.10 | -25.50 | |||
| Group | 15 | -CH2- | 11.27 | 169.05 | |||
| Group | 6 | =CH- | 8.73 | 52.38 | |||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
| Group | 1 | -C(=O)NH- | 225.00 | 225.00 | |||
| Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 1077.89 | |||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| | MELTING POINT in deg C | 349.84 | |||
| ------------------------------------------------------- | |||
| | MELTING POINT in deg C | 349.84 | |||
| ------------------------------------------------------- | |||
| Experimental Database Structure Match: no data | |||
| SMILES : CCCCCCC=CCCCCCCCCCCCC(=O)NCCCN(C)(C)(CC)OS(=O)(=O)OCC | |||
| CHEM : | |||
| MOL FOR: C29 H60 N2 O5 S1 | MW (Training set) | MW (Validation) | |
| MOL WT : 548.87 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 804.65 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 349.84 deg C (Adapted Joback Method) | |||
| Melting Point: 349.84 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 349.84 deg C (Weighted Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 804.65 deg C (estimated)) | |||
| (Using MP: 349.84 deg C (estimated)) | |||
| VP: 7.93E-033 mm Hg (Antoine Method) | |||
| : 1.06E-030 Pa (Antoine Method) | |||
| VP: 4.76E-020 mm Hg (Modified Grain Method) | |||
| : 6.34E-018 Pa (Modified Grain Method) | |||
| VP: 2.87E-019 mm Hg (Mackay Method) | |||
| : 3.83E-017 Pa (Mackay Method) | |||
| Selected VP: 4.76E-020 mm Hg (Modified Grain Method) | VP cut off | ||
| : 6.34E-018 Pa (Modified Grain Method) | OD | 0.0001333 Pa | |
| Subcooled liquid VP: 2.44E-016 mm Hg (25 deg C, Mod-Grain method) | |||
| : 3.25E-014 Pa (25 deg C, Mod-Grain method) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 5 | -CH3 | 21.98 | 109.90 | |||
| Group | 21 | -CH2- | 24.22 | 508.62 | |||
| Group | 2 | =CH- | 27.95 | 55.90 | |||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
| Group | 1 | -C(=O)NH- | 225.09 | 225.09 | |||
| Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 1659.59 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 1077.81 | |||
| | BOILING POINT in deg C | 804.65 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 5 | -CH3 | -5.10 | -25.50 | |||
| Group | 21 | -CH2- | 11.27 | 236.67 | |||
| Group | 2 | =CH- | 8.73 | 17.46 | |||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
| Group | 1 | -C(=O)NH- | 225.00 | 225.00 | |||
| Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 1110.59 | |||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| | MELTING POINT in deg C | 349.84 | |||
| ------------------------------------------------------- | |||
| Experimental Database Structure Match: no data | |||
| SMILES : CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCN(C)(C)(CC)OS(=O)(=O)OCC | |||
| CHEM : | |||
| MOL FOR: C33 H70 N2 O5 S1 | MW (Training set) | MW (Validation) | |
| MOL WT : 607.00 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 847.49 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 349.84 deg C (Adapted Joback Method) | |||
| Melting Point: 349.84 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 349.84 deg C (Weighted Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 847.49 deg C (estimated)) | |||
| (Using MP: 349.84 deg C (estimated)) | |||
| VP: 3.06E-037 mm Hg (Antoine Method) | |||
| : 4.08E-035 Pa (Antoine Method) | |||
| VP: 3.15E-021 mm Hg (Modified Grain Method) | |||
| : 4.2E-019 Pa (Modified Grain Method) | |||
| VP: 1.84E-020 mm Hg (Mackay Method) | |||
| : 2.46E-018 Pa (Mackay Method) | |||
| Selected VP: 3.15E-021 mm Hg (Modified Grain Method) | VP cut off | ||
| : 4.2E-019 Pa (Modified Grain Method) | OD | 0.0001333 Pa | |
| Subcooled liquid VP: 1.62E-017 mm Hg (25 deg C, Mod-Grain method) | |||
| : 2.15E-015 Pa (25 deg C, Mod-Grain method) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 5 | -CH3 | 21.98 | 109.90 | |||
| Group | 27 | -CH2- | 24.22 | 653.94 | |||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
| Group | 1 | -C(=O)NH- | 225.09 | 225.09 | |||
| Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 1749.01 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 1120.65 | |||
| | BOILING POINT in deg C | 847.49 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 5 | -CH3 | -5.10 | -25.50 | |||
| Group | 27 | -CH2- | 11.27 | 304.29 | |||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
| Group | 1 | -C(=O)NH- | 225.00 | 225.00 | |||
| Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 1160.75 | |||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| | MELTING POINT in deg C | 349.84 | |||
| ------------------------------------------------------- | |||
| Experimental Database Structure Match: no data | |||
| SMILES : CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCN(C)(C)(CC)OS(=O)(=O)OCC | |||
| CHEM : | |||
| MOL FOR: C31 H66 N2 O5 S1 | MW (Training set) | MW (Validation) | |
| MOL WT : 578.94 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 824.28 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 349.84 deg C (Adapted Joback Method) | |||
| Melting Point: 349.84 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 349.84 deg C (Weighted Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 824.28 deg C (estimated)) | |||
| (Using MP: 349.84 deg C (estimated)) | |||
| VP: 9.12E-035 mm Hg (Antoine Method) | |||
| : 1.22E-032 Pa (Antoine Method) | |||
| VP: 1.37E-020 mm Hg (Modified Grain Method) | |||
| : 1.83E-018 Pa (Modified Grain Method) | |||
| VP: 8.19E-020 mm Hg (Mackay Method) | |||
| : 1.09E-017 Pa (Mackay Method) | |||
| Selected VP: 1.37E-020 mm Hg (Modified Grain Method) | VP cut off | ||
| : 1.83E-018 Pa (Modified Grain Method) | OD | 0.0001333 Pa | |
| Subcooled liquid VP: 7.05E-017 mm Hg (25 deg C, Mod-Grain method) | |||
| : 9.39E-015 Pa (25 deg C, Mod-Grain method) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 5 | -CH3 | 21.98 | 109.90 | |||
| Group | 25 | -CH2- | 24.22 | 605.50 | |||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
| Group | 1 | -C(=O)NH- | 225.09 | 225.09 | |||
| Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 1700.57 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 1097.44 | |||
| | BOILING POINT in deg C | 824.28 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 5 | -CH3 | -5.10 | -25.50 | |||
| Group | 25 | -CH2- | 11.27 | 281.75 | |||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
| Group | 1 | -C(=O)NH- | 225.00 | 225.00 | |||
| Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 1138.21 | |||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| | MELTING POINT in deg C | 349.84 | |||
| ------------------------------------------------------- | |||
| Experimental Database Structure Match: no data | |||
| SMILES : CCCCCCCCCCCCCCCC(=O)NCCCN(C)(C)(CC)OS(=O)(=O)OCC | |||
| CHEM : | |||
| MOL FOR: C25 H54 N2 O5 S1 | MW (Training set) | MW (Validation) | |
| MOL WT : 494.78 | ID | 16.04 | 943.17 |
| ------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
| BP cut off (deg C) | |||
| Boiling Point: 754.66 deg C (Adapted Stein and Brown Method) | OD | 226.85 | |
| Melting Point: 349.84 deg C (Adapted Joback Method) | |||
| Melting Point: 326.98 deg C (Gold and Ogle Method) | |||
| Mean Melt Pt : 338.41 deg C (Joback; Gold,Ogle Methods) | MP cut off | ||
| Selected MP: 331.56 deg C (Weighted Value) | ID | 350 deg C | |
| Vapor Pressure Estimations (25 deg C): | |||
| (Using BP: 754.66 deg C (estimated)) | |||
| (Using MP: 331.56 deg C (estimated)) | |||
| VP: 3.36E-028 mm Hg (Antoine Method) | |||
| : 4.49E-026 Pa (Antoine Method) | |||
| VP: 1.89E-018 mm Hg (Modified Grain Method) | |||
| : 2.52E-016 Pa (Modified Grain Method) | |||
| VP: 1.04E-017 mm Hg (Mackay Method) | |||
| : 1.38E-015 Pa (Mackay Method) | |||
| Selected VP: 1.89E-018 mm Hg (Modified Grain Method) | VP cut off | ||
| : 2.52E-016 Pa (Modified Grain Method) | OD | 0.0001333 Pa | |
| Subcooled liquid VP: 5.62E-015 mm Hg (25 deg C, Mod-Grain method) | |||
| : 7.49E-013 Pa (25 deg C, Mod-Grain method) | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 5 | -CH3 | 21.98 | 109.90 | |||
| Group | 19 | -CH2- | 24.22 | 460.18 | |||
| Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
| Group | 1 | -C(=O)NH- | 225.09 | 225.09 | |||
| Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 198.18 | |||
| =============+====================+==========+========= | |||
| RESULT-uncorr| BOILING POINT in deg Kelvin | 1555.25 | |||
| RESULT- corr | BOILING POINT in deg Kelvin | 1027.82 | |||
| | BOILING POINT in deg C | 754.66 | |||
| ------------------------------------------------------- | |||
| -------+-----+--------------------+----------+--------- | |||
| TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------+----------+--------- | |||
| Group | 5 | -CH3 | -5.10 | -25.50 | |||
| Group | 19 | -CH2- | 11.27 | 214.13 | |||
| Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
| Group | 1 | -C(=O)NH- | 225.00 | 225.00 | |||
| Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
| Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
| * | | Equation Constant | | 122.50 | |||
| =============+====================+==========+========= | |||
| RESULT | MELTING POINT in deg Kelvin | 1070.59 | |||
| RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| | MELTING POINT in deg C | 349.84 | |||
| ------------------------------------------------------- |
QSAR TEST results
| Chemical names | SMILES | Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) | TEST VP (Nearesr neighbour in mmhg) | TEST VP (Nearesr neighbour in Pa) | TEST VP * xi | Domain evaulation for MAE |
| [3‐(docos‐13‐enamido)propyl](ethyl)dimethylazanium ethyl sulfate (C22:1) | CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCC[N](C)(C)(CC)[O]S(=O)(=O)OCC | 0.495333 | 1.76E-07 | 2.35E-05 | 1.16E-05 | OD - External and training dataset |
| Ethyldimethyl[3‐(octadec‐9‐enamido)propyl]azanium ethyl sulfate (C18:1) |
CCCCCCCCC=CCCCCCCCC(=O)NCCC[N](C)(C)(CC)[O]S(=O)(=O)OCC | 0.143445 | 1.76E-07 | 2.35E-05 | 3.37E-06 | OD - External and training dataset |
| Ethyldimethyl[3-(octadeca-9,12-dienamido)propyl]azanium ethyl sulfate (C18:2) | CCCCCC=CCC=CCCCCCCCC(=O)NCCC[N](C)(C)(CC)[O]S(=O)(=O)OCC | 0.106717 | 1.02E-06 | 1.36E-04 | 1.45E-05 | OD - External and training dataset |
| 1-ethyl-1,1-dimethyl-2-[3-(octadeca-9,12,15-trienamido)propyl]hydrazinium ethyl sulfate (C18:3) | CCC=CCC=CCC=CCCCCCCCC(=O)NCCCN[N](C)(C)(CC)[O]S(=O)(=O)OCC | 0.074110 | 2.34E-06 | 3.12E-04 | 2.31E-05 | OD - External dataset, ID- training dataset |
| Ethyl[3-(icos-13-enamido)propyl]dimethylazanium ethyl sulfate (C20:1) | CCCCCCC=CCCCCCCCCCCCC(=O)NCCC[N](C)(C)(CC)[O]S(=O)(=O)OCC | 0.083147 | 1.76E-07 | 2.35E-05 | 1.95E-06 | OD - External and training dataset |
| Ethyldimethyl(3-tetracosanamidopropyl)azanium ethyl sulfate (C24:0) | CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC[N](C)(C)(CC)[O]S(=O)(=O)OCC | 0.053023 | 1.76E-07 | 2.35E-05 | 1.24E-06 | OD - External and training dataset |
| (3-docosanamidopropyl)(ethyl)dimethylazanium ethyl sulfate (C22:0) | CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC[N](C)(C)(CC)[O]S(=O)(=O)OCC | 0.024004 | 1.76E-07 | 2.35E-05 | 5.63E-07 | OD - External and training dataset |
| Ethyl(3-hexadecanamidopropyl)dimethylazanium ethyl sulfate (C16:0) | CCCCCCCCCCCCCCCC(=O)NCCC[N](C)(C)(CC)[O]S(=O)(=O)OCC | 0.020222 | 2.25E-06 | 3.00E-04 | 6.07E-06 | OD - External and training dataset |
| 1.0000000 | 6.24E-05 |
MAE (mean absolute error), OD - Out domain, ID - In domain
For detailed results, kindly refer the attached background material section.
Description of key information
The vapour pressure of the test substance was determined using the Isoteniscope method, according to EU Method A.4 (Chilworth, 2017) as well using QSAR models, EPI Suite and TEST (US EPA, 2018).
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 25 °C
Additional information
- Experimental VP = < 100 Pa at 20 °C; the measured VP value is considered to be not reliable, as the test method used for determination (Isoteniscope method) is not suitable for UVCB substances.
- Weighted average QSAR based VP = 1.51E-17 Pa at 25°C (using modified grain method of EPI Suite v.4.11 program); 6.24E-05 at 25°C (Nearest neighbour method of the T.E.S.T. v4.2.1); the estimates are considered to be reliable with restrictions, as they do not completely fall within the applicability domain.
In absence of a reliable experimental study with the test substance, the higher QSAR based vapour pressure value of 6.24E-05 Pa has been considered for further hazard assessment.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
