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EC number: 203-055-0 | CAS number: 102-79-4
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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:
- 7 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:
- CCCCN(CCO)CCO
- H:
- 0 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Group - Method
- H:
- 0 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Bond – Method
- Conclusions:
- Using the Bond Method of HENRYWIN v3.21, Henry´s Law Constant of 2.04E-5 Pa*m3*mol-1is calculated for the substance at 25 °C. The Group Method estimated a value of 5.95E-9 Pa*m3*mol-1for the substance at 25 °C.
- Executive summary:
Using the Bond Method of HENRYWIN v3.21, Henry´s Law Constant of 2.04E-5 Pa*m3*mol-1is calculated for the substance at 25 °C. The Group Method estimated a value of 5.95E-9 Pa*m3*mol-1for the substance at 25 °C.
Reference
Description of key information
QSAR Calculation_HENRYWIN v3.21 (EPIWIN): 2.04E-5 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
The distribution of BDEA between aqueous solutions and air was determined by calculation (Chemservice S.A., 2016, updated 2022). The Henry´s Law Constant of the substance was calculated based on QSAR methods using the EPIWIN software tool (HENRYWIN Program v3.21). HENRYWIN estimates two separate HLC values (one using the group method and one using the bond method). The bond contribution methodology splits a compound into smaller units (one atom to another atom only). The bond method includes individual hydrogen bond values; the group method does not.
Using the Bond Method of the computer program HENRYWIN from US-EPA a Henry´s Law Constant of 2.04E-5 Pa*m3*mol-1 was calculated for the substance BDEA at 25 °C. The Group Method estimated a HLC of 5.95E-9 Pa*m3*mol-1for the substance at 25 °C.
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