Registration Dossier
Registration Dossier
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EC number: 271-807-5 | CAS number: 68608-88-8 This substance is identified by SDA Substance Name: C11-C13 branched alkyl benzene sulfonic acid and SDA Reporting Number: 25-096-00.
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
- 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
- Principles of method if other than guideline:
- EPI Suite calculation (HenryWin V3.20)
- GLP compliance:
- no
- Key result
- H:
- 0.006 Pa m³/mol
- Temp.:
- 25 °C
- Conclusions:
- The estimated values for Henry's law constant of BAB acid at 25 °C using the bond estimation method are 6.27 x 10 -8 atm m3/mol, 6.35 x 10 -3 Pa m3/mol or 2.56 x 10 -6 [dimensionless value].
- Executive summary:
The Henry's Law Constant (HLC) value for BAB acid has been calculated using the US EPA QSAR model EPI Suite (HenryWin V3.20)
The following SMILES string for Benzenesulfonic acid, mono-C11-13-branched alkyl derivs. was used as input into the HenryWin v3.20 QSAR model:
OS(=O)(=O)c1ccc(cc1)CC(C)CC(C)CC(C)CCC
The estimated values for Henry's law constant of BAB acid at 25 °C using the bond estimation method are 6.27 x 10 -8 atm m3/mol, 6.35 x 10 -3 Pa m3/mol or 2.56 x 10 -6 [dimensionless value].
Reference
The estimated values for Henry's law constant of BAB acid at 25 °C using the bond estimation method are 6.27 x 10 -8 atm m3/mol, 6.35 x 10 -3 Pa m3/mol or 2.56 x 10 -6 [dimensionless value].
Description of key information
The Henry's Law Constant (HLC) value for BAB acid has been calculated using the US EPA QSAR model EPI Suite (HenryWin V3.20)
The following SMILES string for Benzenesulfonic acid, mono-C11-13-branched alkyl derivs. was used as input into the HenryWin v3.20 QSAR model:
OS(=O)(=O)c1ccc(cc1)CC(C)CC(C)CC(C)CCC
The estimated values for Henry's law constant of BAB acid at 25 °C using the bond estimation method are 6.27 x 10 -8 atm m3/mol, 6.35 x 10 -3 Pa m3/mol or 2.56 x 10 -6 [dimensionless value].
Key value for chemical safety assessment
- Henry's law constant (H) (in Pa m³/mol):
- 0.006
- at the temperature of:
- 25 °C
Additional information
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