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EC number: 279-420-3 | CAS number: 80206-82-2
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:QSAR method cited as reliable in the REACH guidance
- 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:
- 1.56 Pa m³/mol
- Temp.:
- 25 °C
- Atm. press.:
- 101 325 Pa
- Remarks on result:
- other: HENRYs LAW CONSTANT at 25 deg C = 1.54E-004 atm-m3/mole = 6.31E-003 unitless = 1.56E+001 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 1.54E-004 atm-m3/mole (1.56E+001 Pa-m3/mole).
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 1.54E-004 atm-m3/mole (1.56E+001 Pa-m3/mole).
This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency).
Reference
HENRYWIN (v3.20) Program Results:
=============================
Bond Est : 9.63E-005 atm-m3/mole (9.76E+000 Pa-m3/mole)
Group Est: 1.54E-004 atm-m3/mole (1.56E+001 Pa-m3/mole)
SMILES : CCCCCCCCCCCCO
CHEM : Alcohols, C12-14
MOL FOR: C13 H28 O1
MOL WT : 193 -203
--------------------------- HENRYWIN v3.20 Results --------------------------
Experimental Database Structure Match:
Name : DODECANOL
CAS Num : 000112-53-8
Exp HLC : 2.22E-05 atm-m3/mole (2.25 Pa-m3/mole)
Temper : 25 deg C
Exp Ref : ALTSCHUH,J ET AL. (1999)
----------+---------------------------------------------+---------+----------
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE
----------+---------------------------------------------+---------+----------
HYDROGEN | 25 Hydrogen to Carbon (aliphatic) Bonds | | -2.9919
HYDROGEN | 1 Hydrogen to Oxygen Bonds | | 3.2318
FRAGMENT | 11 C-C | | 1.2793
FRAGMENT | 1 C-O | | 1.0855
FACTOR | * Non-cyclic alkyl or olefinic alcohol | | -.2000
----------+---------------------------------------------+---------+----------
RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 2.405
----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 9.63E-005 atm-m3/mole
= 3.94E-003 unitless
= 9.76E+000 Pa-m3/mole
--------+-----------------------------------------------+------------+--------
| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE
--------+-----------------------------------------------+------------+--------
| 1 CH3 (X) | | -0.62
| 10 CH2 (C)(C) | | -1.50
| 1 CH2 (C)(O) | | -0.13
| 1 O-H (C) | | 4.45
--------+-----------------------------------------------+------------+--------
RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | TOTAL | 2.20
--------+-----------------------------------------------+------------+--------
HENRYs LAW CONSTANT at 25 deg C = 1.54E-004 atm-m3/mole
= 6.31E-003 unitless
= 1.56E+001 Pa-m3/mole
For Henry LC Comparison Purposes:
Exper Database: 2.22E-05 atm-m3/mole (2.25E+000 Pa-m3/mole)
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.434E-005 atm-m3/mole (6.519E+000 Pa-m3/mole)
VP: 0.00181 mm Hg (source: MPBPVP)
WS: 6.9 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 1.54E-004 atm-m3/mole (1.56E+001 Pa-m3/mole).
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):
- 1.56
- 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 1.54E-004 atm-m3/mole (1.56E+001 Pa-m3/mole).
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.
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.
