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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:
key study
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 limited documentation / justification
Qualifier:
no guideline required
Principles of method if other than guideline:
Henrywin v3.20
GLP compliance:
no
Key result
H:
ca. 0.007 atm m³/mol
Temp.:
25 °C

Bond Est : 7.14E-003 atm-m3/mole (7.23E+002 Pa-m3/mole)

Group Est: 6.14E-003 atm-m3/mole (6.23E+002 Pa-m3/mole)

SMILES : C(C)(C)(C)c1ccc(C=C)cc1

CHEM :

MOL FOR: C12 H16

MOL WT : 160.26

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

CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE ----------+---------------------------------------------+---------+----------

HYDROGEN | 9 Hydrogen to Carbon (aliphatic) Bonds | | -1.0771

HYDROGEN | 3 Hydrogen to Carbon (olefinic) Bonds | | -0.3014

HYDROGEN | 4 Hydrogen to Carbon (aromatic) Bonds | | -0.6172

FRAGMENT | 3 C-C | | 0.3489

FRAGMENT | 1 C-Car | | 0.1619

FRAGMENT | 6 Car-Car | | 1.5828

FRAGMENT | 1 Car-Cd | | 0.4371

FRAGMENT | 1 Cd=Cd | | 0.0000

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

RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 0.535 ----------+---------------------------------------------+---------+----------

HENRYs LAW CONSTANT at 25 deg C = 7.14E-003 atm-m3/mole

= 2.92E-001 unitless = 7.23E+002 Pa-m3/mole --------+-----------------------------------------------+------------+--------

| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE --------+-----------------------------------------------+------------+--------

| 3 CH3 (X) | | -1.86

| 1 C (C)(C)(C)(Car) | | 0.93

| 1 Cd-H2 | | -0.41

| 4 Car-H (Car)(Car) | | 0.44

| 1 Car (C)(Car)(Car) | | 0.70

| 1 CdH (Car) | ESTIMATE | 0.05

| 1 Car (Car)(Car)(Cd) | ESTIMATE | 0.75 --------+-----------------------------------------------+------------+--------

RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | TOTAL | 0.60 --------+-----------------------------------------------+------------+--------

HENRYs LAW CONSTANT at 25 deg C = 6.14E-003 atm-m3/mole

= 2.51E-001 unitless

= 6.23E+002 Pa-m3/mole

Conclusions:
The HenryWin QSAR programme gives a value of 723 Pa-m3/mole
Executive summary:

The HenryWin QSAR programme gives a value of 723 Pa-m3/mole

Description of key information

The predicted Henry’s Law constant for the substance is 723 Pa m3/mol which indicates that, following release, most of the substance will be distributed into the atmospheric compartment.

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):
723
at the temperature of:
25 °C

Additional information