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Environmental fate & pathways

Henry's Law constant

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Reference
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:
3.03 Pa m³/mol
Temp.:
25 °C
Atm. press.:
101 325 Pa
Remarks on result:
other: HENRYs LAW CONSTANT at 25 deg C = 6.14E-004 atm-m3/mole = 2.51E-002 unitless= 6.23E+001 Pa-m3/mole

--------------------------- HENRYWIN v3.20 Results --------------------------

 

Experimental Database Structure Match:

 Name    : 1-HEXADECANOL

 CAS Num : 036653-82-4

 Exp HLC : 4.65E-05 atm-m3/mole (4.71 Pa-m3/mole)

 Temper  : 25 deg C

 Exp Ref : VP/WSOL

 

  CLASS |    BOND CONTRIBUTION DESCRIPTION          | COMMENT | VALUE

 HYDROGEN | 33 Hydrogen to Carbon (aliphatic) Bonds  |        | -3.9493

 HYDROGEN |  1 Hydrogen to Oxygen Bonds              |        | 3.2318

 FRAGMENT | 15 C-C                                   |        | 1.7446

 FRAGMENT |  1 C-O                                   |        | 1.0855

 FACTOR  |  * Non-cyclic alkyl or olefinic alcohol  |        | -.2000

----------+---------------------------------------------+---------+----------

 RESULT  |   BOND ESTIMATION METHOD for LWAPC VALUE  | TOTAL | 1.912

----------+---------------------------------------------+---------+----------

HENRYs LAW CONSTANT at 25 deg C = 2.99E-004 atm-m3/mole

                               = 1.22E-002 unitless

                               = 3.03E+001 Pa-m3/mole

 

--------+-----------------------------------------------+------------+--------

       |       GROUP CONTRIBUTION DESCRIPTION        |  COMMENT | VALUE

--------+-----------------------------------------------+------------+--------

       |          1 CH3 (X)                         |           | -0.62

       |         14 CH2 (C)(C)                      |           | -2.10

       |          1 CH2 (C)(O)                      |           | -0.13

       |          1 O-H (C)                         |           | 4.45

--------+-----------------------------------------------+------------+--------

 RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE |   TOTAL  | 1.60

--------+-----------------------------------------------+------------+--------

HENRYs LAW CONSTANT at 25 deg C = 6.14E-004 atm-m3/mole = 2.51E-002 unitless = 6.23E+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 was2.99E-004 atm-m3/mole (3.03E+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 2.99E-004 atm-m3/mole (3.03E+001 Pa-m3/mole) .

This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency).

Description of key information

The estimated Henrys Law Constant (25 deg C) measured by calculation from EPI SuiteTM v4.1, HENRYWIN v3.20 Program was2.99E-004 atm-m3/mole  (3.03E+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):
3.03
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 was2.99E-004 atm-m3/mole (3.03E+001 Pa-m3/mole) . This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency).