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EC number: 828-229-9 | CAS number: 7019-19-4
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:
- 3.2 Pa m³/mol
- Temp.:
- 25 °C
- Conclusions:
- The estimated Henry's law constant value for 1 -hydroxyoctan-2 -one at 25 °C using the bond estimation method within HENRYWIN v3.20 is 3.2 Pa m3/mol
- Executive summary:
The Henry's Law Constant (HLC) value for 1 -hydroxyoctan-2 -one has been calculated using the US EPA QSAR model EPI Suite (HenryWin V3.20)
A SMILES notation for the substance was generated using Chemical Drawing Software (ChemDraw Professional v15.0.0.106) and entered directly into the HenryWin v3.20 QSAR model as:
CCCCCCC(CO)=O
The estimated Henry's law constant value for 1 -hydroxyoctan-2 -one at 25 °C using the bond estimation method within HENRYWIN v3.20 is 3.2 Pa m3/mol
Reference
The estimated Henry's law constant value for 1 -hydroxyoctan-2 -one at 25 °C using the bond estimation method within HENRYWIN v3.20 is 3.2 Pa m3/mol
Description of key information
The Henry's Law Constant (HLC) value for SMLT has been calculated using the US EPA QSAR model EPI Suite (HenryWin V3.20)
A SMILES notation for SMLT was generated using Chemical Drawing Software (ChemDraw Professional v15.0.0.106) and entered directly into the HenryWin v3.20 QSAR model as:
O=C(N(CCS(=O)([O-])=O)C)CCCCCCCCCCC.[Na+]
The estimated values for Henry's law constant of SMLT at 25 °C using the bond estimation method are 2.09 x 10 -13 atm m3/mol, 2.12 x 10 -8 Pa m3/mol or 8.54 x 10 -12 [dimensionless value].
Key value for chemical safety assessment
- Henry's law constant (H) (in Pa m³/mol):
- 0
- at the temperature of:
- 25 °C
Additional information
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