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Registration Dossier
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EC number: 232-384-2 | CAS number: 8012-95-1 Liquid hydrocarbons from petroleum.
Henry's Law constant
Administrative data
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: US EPA accepted QSAR method for organic chemicals properties assessment
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 009
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: QSAR
- Principles of method if other than guideline:
- HENRYWIN Program (v3.20)
- GLP compliance:
- no
- Remarks:
- not applicable to QSAR models
Test material
- Reference substance name:
- data for components
- IUPAC Name:
- data for components
- Details on test material:
- Mineral Paraffin Oil is a complex UVCB substance. Data for components.
Constituent 1
Results and discussion
Any other information on results incl. tables
Overview of QSARs estimations on Henry’s law constant (HLC) of Mineral Paraffin Oil components
Method
|
Results |
Remarks |
Reference |
Pentadecane, C15H32(CAS No. 629-62-9)
|
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QSAR estimate |
=21.9 atm-m3/mole =2.22 x 106Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=37.9 atm-m3/mole =3.84 x 106Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)
|
Valid with restrictions (2); QSAR method; Estimated values |
HENRYWIN v.3.20 (US EPA, EPI Suite v 4.00) |
Hexadecane, C16H34(CAS No. 544-76-3)
|
|||
QSAR estimate |
=29 atm-m3/mole =2.94 x 106Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=53.5 atm-m3/mole =5.42 x 106Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)
|
Valid with restrictions (2); QSAR method; Estimated values |
HENRYWIN v.3.20 (US EPA, EPI Suite v 4.00) |
Heptadecane, C17H36(CAS No. 629-78-7)
|
|||
QSAR estimate |
=38.5 atm-m3/mole =3.91 x 106Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=75.6 atm-m3/mole =7.66 x 106Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)
|
Valid with restrictions (2); QSAR method; Estimated values |
HENRYWIN v.3.20 (US EPA, EPI Suite v 4.00) |
Octadecane, C18H38(CAS No. 593-45-3)
|
|||
QSAR estimate |
=51.2 atm-m3/mole =5.18 x 106Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=107 atm-m3/mole =1.08 x 107Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)
|
Valid with restrictions (2); QSAR method; Estimated values |
HENRYWIN v.3.20 (US EPA, EPI Suite v 4.00) |
Nonadecane, C19H40(CAS No. 629-92-5)
|
|||
QSAR estimate |
=67.9 atm-m3/mole =6.88 x 106Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=151 atm-m3/mole =1.53 x 107Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)
|
Valid with restrictions (2); QSAR method; Estimated values |
HENRYWIN v.3.20 (US EPA, EPI Suite v 4.00) |
Eicosane, C20H42(CAS No. 112-95-8)
|
|||
QSAR estimate |
=90.2 atm-m3/mole =9.14 x 106Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=213 atm-m3/mole =2.16 x 107Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)
|
Valid with restrictions (2); QSAR method; Estimated values |
HENRYWIN v.3.20 (US EPA, EPI Suite v 4.00) |
Henicosane, C21H44(CAS No. 629-94-7)
|
|||
QSAR estimate |
=120 atm-m3/mole =1.21 x 107Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=301 atm-m3/mole =3.05 x 107Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)
|
Valid with restrictions (2); QSAR method; Estimated values |
HENRYWIN v.3.20 (US EPA, EPI Suite v 4.00) |
Docosane, C22H46(CAS No. 629-97-0)
|
|||
QSAR estimate |
=159 atm-m3/mole =1.61 x 107 Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=425 atm-m3/mole =4.31 x 107 Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)
|
Valid with restrictions (2); QSAR method; Estimated values |
HENRYWIN v.3.20 (US EPA, EPI Suite v 4.00) |
Tricosane, C23H48(CAS No. 638-67-5)
|
|||
QSAR estimate |
=211 atm-m3/mole =2.14 x 107 Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=600 atm-m3/mole =6.08 x 107 Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)
|
Valid with restrictions (2); QSAR method; Estimated values |
HENRYWIN v.3.20 (US EPA, EPI Suite v 4.00) |
Tetracosane, C24H50 (CAS No. 646-31-1)
|
|||
QSAR estimate |
=280 atm-m3/mole =2.84 x 107 Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=848 atm-m3/mole =8.59 x 107 Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)
|
Valid with restrictions (2); QSAR method; Estimated values |
HENRYWIN v.3.20 (US EPA, EPI Suite v 4.00) |
Pentacosane, C25H52 (CAS No. 629-99-2)
|
|||
QSAR estimate |
=372 atm-m3/mole =3.77 x 107 Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=1200 atm-m3/mole =1.21 x 108 Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)
|
Valid with restrictions (2); QSAR method; Estimated values |
HENRYWIN v.3.20 (US EPA, EPI Suite v 4.00) |
Hexacosane, C26H54 (CAS No 630-01-3)
|
|||
QSAR estimate |
=494 atm-m3/mole =5.00 x 107 Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=1690 atm-m3/mole =1.71 x 108Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)
|
Valid with restrictions (2); QSAR method; Estimated values |
HENRYWIN v.3.20 (US EPA, EPI Suite v 4.00) |
Heptacosane, C27H56 (CAS No. 593-49-7)
|
|||
QSAR estimate |
=655 atm-m3/mole =6.64 x 107 Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=2390 atm-m3/mole =2.42 x 108Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)
|
Valid with restrictions (2); QSAR method; Estimated values |
HENRYWIN v.3.20 (US EPA, EPI Suite v 4.00) |
Octacosane, C28H58 (CAS No. 630-02-4)
|
|||
QSAR estimate |
=870 atm-m3/mole =8.82 x 107 Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=3380 atm-m3/mole =3.42 x 108Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)
|
Valid with restrictions (2); QSAR method; Estimated values |
HENRYWIN v.3.20 (US EPA, EPI Suite v 4.00) |
Nonacosane, C29H60 (CAS No. 630-03-5)
|
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QSAR estimate |
=1150 atm-m3/mole =1.17 x 108 Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=4770 atm-m3/mole =4.83 x 108Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)
|
Valid with restrictions (2); QSAR method; Estimated values |
HENRYWIN v.3.20 (US EPA, EPI Suite v 4.00) |
Triacontane, C30H62(CAS No. 638-68-6)
|
|||
QSAR estimate |
=1530 atm-m3/mole =1.55 x 108 Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=6740 atm-m3/mole =6.83 x 108Pa-m3/mole (Henry’s law constant at 25oC; Group Estimation Method)
|
Valid with restrictions (2); QSAR method; Estimated values |
HENRYWIN v.3.20 (US EPA, EPI Suite v 4.00) |
Applicant's summary and conclusion
- Conclusions:
- Henry’s law constant at 25oC; Bond Estimation Method: 21.9 atm-m3/mole to 1530 atm-m3/mole (QSAR estimated)
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