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EC number: 941-154-7 | CAS number: -
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:
- other: Reliable calculation tool (HENRYWIN, v3.20 in EPISuite 4.11)
- Justification for type of information:
- Reliable calculation tool (HENRYWIN, v3.20 in EPISuite 4.11)
- Key result
- H:
- 0.015 Pa m³/mol
- Temp.:
- 25 °C
- Conclusions:
- HENRYWIN, v3.20 (in EPISuite 4.11) was used to estimate a Henry's Law Constant of 1.47E-007 atm-m³/mole (1.49E-002 Pa-m³/mole) for the registered substance.
- Executive summary:
HENRYWIN, v3.20 (in EPISuite 4.11) was used to estimate a Henry's Law Constant of 1.47E-007 atm-m³/mole (1.49E-002 Pa-m³/mole) for the registered substance.
Reference
HENRYWIN (v3.20) Program Results:
=============================
Bond Est : 1.47E-007 atm-m3/mole (1.49E-002 Pa-m3/mole)
SMILES : OS(=O)(=O)c1ccc(cc1)C(CC)CCCCCCCCCCCC
CHEM : HLAS
MOL FOR: C21 H36 O3 S1
MOL WT : 368.58
--------------------------- HENRYWIN v3.20 Results -------------------------- ----------+---------------------------------------------+---------+----------
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE ----------+---------------------------------------------+---------+----------
HYDROGEN | 31 Hydrogen to Carbon (aliphatic) Bonds | | -3.7100
HYDROGEN | 4 Hydrogen to Carbon (aromatic) Bonds | | -0.6172
HYDROGEN | 1 Hydrogen to Oxygen Bonds | | 3.2318
FRAGMENT | 14 C-C | | 1.6283
FRAGMENT | 1 C-Car | | 0.1619
FRAGMENT | 6 Car-Car | | 1.5828
FRAGMENT | 1 Car-S | | 0.6345
FRAGMENT | 1 O-S | ESTIMATE| 0.2100
FRAGMENT | 2 O=S (sulfone-type) | ESTIMATE| 2.1000 ----------+---------------------------------------------+---------+----------
RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 5.222 ----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 1.47E-007 atm-m3/mole = 6.00E-006 unitless = 1.49E-002 Pa-m3/mole
Description of key information
The EPISuite HENRYWIN, v3.20 module was used to estimate the Henry's Law Constant, resulting in a value of 1.47E-07 atm-m3/mole (1.49E-02 Pa-m3/mole).
Key value for chemical safety assessment
- Henry's law constant (H) (in Pa m³/mol):
- 0.015
- at the temperature of:
- 25 °C
Additional information
The EPISuite HENRYWIN, v3.20 module was used to estimate the Henry's Law Constant, resulting in a value of 1.47E-07 atm-m3/mole (1.49E-02 Pa-m3/mole).
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
