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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.
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