Registration Dossier
Registration Dossier
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EC number: 200-887-6 | CAS number: 75-63-8
Henry's Law constant
Administrative data
- Endpoint:
- Henry's law constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- supporting study
- Study period:
- 2013
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: 2f accepted calculation method
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- HENRYWIN PROGRAM Results
- Author:
- HENRYWIN PROGRAM
- Year:
- 2 013
- Bibliographic source:
- EPIWEB v.4.1
Materials and methods
- Principles of method if other than guideline:
- HENRYWIN estimates the Henry's Law Constant of organic compounds at 25oC using the methodology originally described by Hine and Mookerjee (1975). The original methodology was updated and expanded at Syracuse Research Corporation as described in Meylan and Howard (1991). A subsequent update (HENRYWIN version 2) included additional fragment and correction factors.
HENRYWIN estimates Henry's Law Constant (HLC) by two separate methods that yield two separate estimates. The first method is the Bond Contribution Method and the second is the Group Contribution Method. The Bond Method is able to estimate many more types of structures than the Group Method because it has a more extensive library of bond contribution values.
Test material
- Reference substance name:
- Bromotrifluoromethane
- EC Number:
- 200-887-6
- EC Name:
- Bromotrifluoromethane
- Cas Number:
- 75-63-8
- Molecular formula:
- CBrF3
- IUPAC Name:
- bromotrifluoromethane
Constituent 1
Results and discussion
Henry's Law constant H
- H:
- 0.531 atm m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: estimated by calculation
Applicant's summary and conclusion
- Conclusions:
- The Henry constant for bromotrifluoromethane is calculated to be 0.531 atm.m3.mol
- Executive summary:
The use of QSAR to predict the Henry constant is an appropriate method and is suitable as a supporting study. The substance falls within the applicability domain of the model. The Henry constant for bromotrifluoromethane is calculated to be 0.531 atm.m3.mol
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