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Henry's Law constant

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Reference
Endpoint:
Henry's law constant
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2013
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 followed
Principles of method if other than guideline:
Estimation by calculation using EPIWEB version 4.1, HENRYWIN v3.20
GLP compliance:
no
H:
0.228 Pa m³/mol
Temp.:
25 °C
Atm. press.:
1 013 hPa
Remarks on result:
other: Bond method

HENRYWIN (v3.20) Program Results:

=============================

 

Bond Est : 2.25E-006 atm-m3/mole (2.28E-001 Pa-m3/mole)

Group Est: 6.29E-007 atm-m3/mole (6.37E-002 Pa-m3/mole)

 

SMILES : O=C(OCCOC)C(=C)C

CHEM  : MTMA

MOL FOR: C7 H12 O3

MOL WT : 144.17

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

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

CLASS |    BOND CONTRIBUTION DESCRIPTION          | COMMENT | VALUE

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

HYDROGEN | 10 Hydrogen to Carbon (aliphatic) Bonds  |        | -1.1968

HYDROGEN |  2 Hydrogen to Carbon (olefinic) Bonds   |        | -0.2010

FRAGMENT |  1 C-C                                   |        | 0.1163

FRAGMENT |  1 C-Cd                                  |        | 0.0635

FRAGMENT |  3 C-O                                   |        | 3.2564

FRAGMENT |  1 Cd-CO                                 |        | 1.9260

FRAGMENT |  1 CO-O                                  |        | 0.0714

FRAGMENT |  1 Cd=Cd                                 |        | 0.0000

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

RESULT  |   BOND ESTIMATION METHOD for LWAPC VALUE  | TOTAL | 4.036

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

HENRYs LAW CONSTANT at 25 deg C = 2.25E-006 atm-m3/mole

= 9.21E-005 unitless

= 2.28E-001 Pa-m3/mole

 

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

|       GROUP CONTRIBUTION DESCRIPTION        |  COMMENT | VALUE

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

|          1 Cd (C)(CO)                      | ESTIMATE | 0.10

|          2 CH3 (X)                         |           | -1.24

|          2 CH2 (C)(O)                      |           | -0.26

|          1 Cd-H2                           |           | -0.41

|          1 O (C)(C)                        |           | 2.93

|          1 O (C)(CO)                       |           | -0.53

|          1 CO (Cd)(O)                      | ESTIMATE | 4.00

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

RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE |   TOTAL  | 4.59

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

HENRYs LAW CONSTANT at 25 deg C = 6.29E-007 atm-m3/mole

= 2.57E-005 unitless

= 6.37E-002 Pa-m3/mole

 

 

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: 1.013E-006 atm-m3/mole (1.026E-001 Pa-m3/mole)

VP:  0.167 mm Hg (source: User-Entered)

WS:  3.13E+004 mg/L (source: User-Entered)

 

Conclusions:
The Henry's Law constant for MTMA is 0.228 Pa m³/mol at 25°C and 1013 hPa (EPIWEB v4.1, HENRYWIN v3.20; Bond method).
Executive summary:

The Henry's Law constant for MTMA is 0.228 Pa m³/mol at 25°C and 1013 hPa (estimated by calculation using EPIWEB version 4.1, HENRYWIN v3.20; Bond method).

Description of key information

H = 0.228 Pa m³/mol at 25°C and 1013 hPa (EPIWEB version 4.1, HENRYWIN v3.20; Bond method).

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):
0.228
at the temperature of:
25 °C

Additional information

The Henry's Law constant for MTMA is 0.228 Pa m³/mol at 25°C and 1013 hPa (estimated by calculation using EPIWEB version 4.1, HENRYWIN v3.20; Bond method).