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EC number: 204-625-1 | CAS number: 123-41-1
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:
- 14 JUN 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
CCCCN(CCO)CCO
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'. - Guideline:
- other: REACH guidance on QSAR 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:
- OCCN(O)(C)(C)C
- H:
- 0 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Bond Method estimation
- Remarks on result:
- other: Incomplete result - Group method estimation
- Conclusions:
- Using the Bond Method of HENRYWIN v3.21, Henry´s Law Constant of 2.14E-15 Pa*m3*mol-1 is calculated for the substance at 25 °C. The Group Method showed an “incomplete Result”.
- Executive summary:
Using the Bond Method of HENRYWIN v3.21, Henry´s Law Constant of 2.14E-15 Pa*m3*mol-1 is calculated for the substance at 25 °C. The Group Method showed an “incomplete Result”.
Reference
Description of key information
QSAR Calculation_HENRYWIN v3.20 (EPIWIN software by US-EPA): 2.14E-15 Pa*m³/mol at 25 °C
Key value for chemical safety assessment
- Henry's law constant (H) (in Pa m³/mol):
- 0
- at the temperature of:
- 25 °C
Additional information
Using the Bond Method of HENRYWIN v3.21, Henry´s Law Constant of 2.14E-15 Pa*m3*mol-1 is calculated for the substance at 25 °C. The Group Method showed an “incomplete Result”.
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