Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
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EC number: 269-822-7 | CAS number: 68334-30-5 A complex combination of hydrocarbons produced by the distillation of crude oil. It consists of hydrocarbons having carbon numbers predominantly in the range of C9 through C20 and boiling in the range of approximately 163°C to 357°C (325°F to 675°F).
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: Regulatory 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 method
- Principles of method if other than guideline:
- HENRYWIN v.3.20
(US EPA, EPI Suite v 4.00) - 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:
- 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 Diesel Fuel components
Method
|
Results |
Remarks |
Reference |
|
Hexane, C6H14(CAS No. 110-54-3)
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QSAR estimate |
=1.71 atm-m3/mole =1.73 x 105Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=1.69 atm-m3/mole =1.71 x 105Pa-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) |
|
Heptane, C7H16(CAS No. 142-82-5)
|
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QSAR estimate |
=2.27 atm-m3/mole =2.3 x 105Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=2.39 atm-m3/mole =2.42 x 105Pa-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) |
|
Octane, C8H18(CAS No. 111-65-9)
|
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QSAR estimate |
=3.01 atm-m3/mole =3.05 x 105Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=3.38 atm-m3/mole =3.42 x 105Pa-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) |
|
Nonane, C9H20(CAS No. 111-84-2)
|
||||
QSAR estimate |
=4.00 atm-m3/mole =4.05 x 105Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=4.77 atm-m3/mole =4.83 x 105Pa-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) |
|
Decane, C10H22(CAS No. 124-18-5)
|
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QSAR estimate |
=5.30 atm-m3/mole =5.37 x 105Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=6.74 atm-m3/mole =6.83 x 105Pa-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) |
|
Hendecane, C11H24(CAS No. 1120-21-4)
|
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QSAR estimate |
=7.04 atm-m3/mole =7.13 x 105Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=9.52 atm-m3/mole =9.64 x 105Pa-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) |
|
Dodecane, C12H26(CAS No. 112-40-3)
|
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QSAR estimate |
=9.35 atm-m3/mole =9.47 x 105Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=13.4 atm-m3/mole =13.6 x 105Pa-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) |
|
Tridecane, C13H28(CAS No. 629-50-5)
|
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QSAR estimate |
=12.4 atm-m3/mole =12.6 x 105Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=19 atm-m3/mole =19.2 x 105Pa-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) |
|
Tetradecane, C14H30(CAS No. 629-59-4)
|
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QSAR estimate |
=16.5 atm-m3/mole =16.7 x 105Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=26.8 atm-m3/mole =27.2 x 105Pa-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) |
|
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)
|
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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)
|
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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)
|
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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)
|
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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)
|
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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) |
|
Toluene, C7H8(CAS No. 108-88-3)
|
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QSAR estimate |
=0.00595 atm-m3/mole =602 Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=0.00573 atm-m3/mole =581 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) |
|
Ethylbenzene, C8H10(CAS No. 100-41-4)
|
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QSAR estimate |
=0.00789 atm-m3/mole =800 Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=0.00888 atm-m3/mole =900 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) |
|
p-Xylene, C8H10(CAS No. 106-42-3)
|
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QSAR estimate |
=0.00656 atm-m3/mole =665 Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=0.00614 atm-m3/mole =623 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) |
|
o-Xylene, C8H10(CAS No. 95-47-6)
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QSAR estimate |
=0.00656 atm-m3/mole =665 Pa-m3/mole (Henry’s law constant at 25oC; Bond Estimation Method)
=0.00614 atm-m3/mole =623 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) |
|
Applicant's summary and conclusion
- Conclusions:
- There is no standard information requirement for data on Henry’s law constant (HLC) in accordance with REACH regulation. However, it is one of the most important factors in determining the environmental fate of chemicals. In general, for substances with HLC > 100 Pa- m3/mole volatilization is rapid.
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.
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