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EC number: 202-773-1 | CAS number: 99-62-7
Henry's Law constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 22 FEB 2022
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
OECD QSAR toolbox v4.5
2. MODEL (incl. version number)
HENRYWIN v3.21
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(C)c1cccc(c1)C(C)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the QMRF attached under 'Attached justification'.
5. APPLICABILITY DOMAIN
Please refer to the QPRF attached under 'Attached justification'. - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs Chapter R.6
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- Software tool(s) used including version: OECD QSAR toolbox v4.5, EPI Suite v4.11
- Model(s) used: HENRYWIN v3.21
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' - Specific details on test material used for the study:
- CC(C)c1cccc(c1)C(C)C
- Key result
- H:
- 2 060 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Bond method
- Key result
- H:
- 0.02 atm m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Bond method
- H:
- 0.028 atm m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Group method
- H:
- 2 850 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Group method
- Conclusions:
- The Henry's law constant of test item was calculated to be 0.0204 atm m-3/mole = 2060 Pa m³ / mole using the US- EPA software HENRYWIN v3.21 Bond method.
- Executive summary:
The Henry's law constant of test item was calculated to be 0.0204 atm m3/mole = 2060 Pa m³ / mole using the US- EPA software HENRYWIN v3.21 Bond method. The prediction was in the applicability domain of the model.
Reference
Description of key information
The Henry's law constant of test item was calculated to be 0.0204 atm m3/mole = 2060 Pa m³ / mole using the US- EPA software HENRYWIN v3.21 Bond method. The prediction was in the applicability domain of the model.
Key value for chemical safety assessment
- Henry's law constant (H) (in Pa m³/mol):
- 2 060
- at the temperature of:
- 25 °C
Additional information
The Henry's law constant of test item was calculated to be 0.0204 atm m3/mole = 2060 Pa m³ / mole using the US- EPA software HENRYWIN v3.21 Bond method. The prediction was in the applicability domain of the model.
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