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EC number: 247-557-8 | CAS number: 26264-06-2
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:
- weight of evidence
- Study period:
- 2011
- 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:
- QSAR prediction: Well recognised QSAR considered reliable by OECD.
- Qualifier:
- according to guideline
- Guideline:
- other: QSAR model
- Principles of method if other than guideline:
- Using the Henry WIN v3.20 QSAR model, HENRYs LAW CONSTANT at 25 deg C was established.
- GLP compliance:
- no
- Remarks:
- not applicable. QSAR model
- H:
- 0 Pa m³/mol
- Temp.:
- 25 °C
- Atm. press.:
- 101 325 Pa
- Remarks on result:
- other: HENRYs LAW CONSTANT at 25 deg C = 1.093E-010 atm-m3/mole= 1.108E-005 Pa-m3/mole
- Conclusions:
- The estimated Henrys Law Constant (25 deg C) measured by calculation from EPI SuiteTM v4.1, HENRYWIN v3.20 Program was 1.093E-010 atm-m3/mole ( (1.108E-005 Pa-m3/mole) , which is almost zero.
This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency). - Executive summary:
The estimated Henrys Law Constant (25 deg C) measured by calculation from EPI SuiteTM v4.1, HENRYWIN v3.20 Program was 1.093E-010 atm-m3/mole ( (1.108E-005 Pa-m3/mole) , which is almost zero.
This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency).
Reference
HENRYWIN v3.20 Results
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE
HYDROGEN | 50 Hydrogen to Carbon (aliphatic) Bonds | | -5.9838
HYDROGEN | 8 Hydrogen to Carbon (aromatic) Bonds | | -1.2344
FRAGMENT | 22 C-C | | 2.5587
FRAGMENT | 2 C-Car | | 0.3239
FRAGMENT | 12 Car-Car | | 3.1657
FRAGMENT | 2 Car-S | | 1.2690
FRAGMENT | 2 O-S | ESTIMATE| 0.4200
FRAGMENT | 4 O=S (sulfone-type) | ESTIMATE| 4.2000
FRAGMENT | MISSING Value for: O-Ca
FRAGMENT | MISSING Value for: O-Ca
RESULT | BOND ESTIMATION METHOD for LWAPC VALUE *** INCOMPLETE| 4.719
| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE
| 2 CH3 (X) | | -1.24
| 20 CH2 (C)(C) | | -3.00
| 2 CH2 (C)(Car) | | -0.38
| 8 Car-H (Car)(Car) | | 0.88
| 2 Car (C)(Car)(Car) | | 1.40
| 2 Car (Car)(Car)(S) | | -0.50
| MISSING Value for: S (=O)(=O)(O)(Car)
| MISSING Value for: O (??)(S)
| MISSING Value for: UNTYPED(O)(O)
| MISSING Value for: O (S)(??)
| MISSING Value for: S (=O)(=O)(Car)(O)
RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | INCOMPLETE | -2.84
For Henry LC Comparison Purposes:
Exper Database: none available
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.093E-010 atm-m3/mole (1.108E-005 Pa-m3/mole)
VP: 4.18E-021 mm Hg (source: MPBPVP)
WS: 3.48E-011 mg/L (source: WSKOWWIN)
Description of key information
The estimated Henrys Law Constant (25 deg C) measured by calculation from EPI SuiteTM v4.1, HENRYWIN v3.20 Program was 1.093E-010 atm-m3/mole ( (1.108E-005 Pa-m3/mole) , which is almost zero.
This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency).
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 estimated Henrys Law Constant (25 deg C) measured by calculation from EPI SuiteTM v4.1, HENRYWIN v3.20 Program was 1.093E-010 atm-m3/mole ( (1.108E-005 Pa-m3/mole) , which is almost zero.
This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency).
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.
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