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EC number: 203-981-5 | CAS number: 112-52-7
Henry's Law constant
Administrative data
- Endpoint:
- Henry's law constant
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- 2016-06-02
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- The model HENRYWIN v.3, part of the EPI Suite v.4.10 (©US EPA), is an accepted tool for estimation of the Henry's Law Constant of organic substances at 25°C. The model was developed by Hine and Moorkeje (1975) and updated for further fragments (Meylan and Howard 1991).
Data source
Referenceopen allclose all
- Reference Type:
- other: QSAR method
- Title:
- Unnamed
- Year:
- 2 016
- Report date:
- 2016
- Reference Type:
- other: model calculations
- Title:
- EPI Suite: Henrywin v3.20
- Author:
- US EPA
- Year:
- 2 008
- Bibliographic source:
- US Environmental Protection Agency
Materials and methods
Test guideline
- Guideline:
- other: QSAR method
- Principles of method if other than guideline:
- HENRYWIN v.3.20 contained in EPISuite v.4.10 (© US EPA 2000-2008).
- GLP compliance:
- no
Test material
- Reference substance name:
- 1-chlorododecane
- EC Number:
- 203-981-5
- EC Name:
- 1-chlorododecane
- Cas Number:
- 112-52-7
- Molecular formula:
- C12H25Cl
- IUPAC Name:
- 1-chlorododecane
- Test material form:
- not specified
Constituent 1
- Specific details on test material used for the study:
- CAS Number: 112-52-7
SMILES : CLCCCCCCCCCCCC
MOL WT : 204.79
Results and discussion
Henry's Law constant Hopen allclose all
- H:
- 0.185 atm m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: (Q)SAR calculation
- Remarks:
- HENRYWIN bond est.
- H:
- 18 800 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: (Q)SAR calculation
- Remarks:
- HENRYWIN bond est.
- H:
- 0.287 atm m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: (Q)SAR calculation
- Remarks:
- HENRYWIN group est.
- H:
- 29 100 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: (Q)SAR calculation
- Remarks:
- HENRYWIN group est.
Any other information on results incl. tables
HENRYWIN v3.20 Results:
BOND ESTIMATION METHOD
HENRYs LAW CONSTANT at 25 deg C = 2.87E-001 atm-m3/mole
= 1.17E+001 unitless
= 2.91E+004 Pa-m3/mole
GROUP ESTIMATION METHOD
HENRYs LAW CONSTANT at 25 deg C = 2.87E-001 atm-m3/mole
= 1.17E+001 unitless
= 2.91E+004 Pa-m3/mole
Applicant's summary and conclusion
- Conclusions:
- The Henry's Law Constant of the test substance is estimated to be 1.85*10^-01 atm*m^3/mol (1.88 *10^4 Pa*m3/mol) based on bond estimation of the model HENRYWIN.
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