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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:
accepted calculation method
Justification for type of information:
The estimation by calculation is based on estimations of the bonds using EPI Suite, Henrywin v3.20.
Principles of method if other than guideline:
The estimation by calculation is based on estimations of the bonds using Henrywin v3.20
Specific details on test material used for the study:
Calculation is based on the structure of N-methyltaurinate
- Name of test material (as cited in study report): Ethanesulfonic acid, 2- (methylamino)-, monosodium salt
H:
0 Pa m³/mol
Temp.:
25 °C
Class Num Bond contribution description Comment Value
Hydrogen 7   7 Hydrogen to Carbon (aliphatic) Bonds               -0.8377
Hydrogen 1   1 Hydrogen to Nitrogen Bonds                        1.2835
Fragment 1   1 C-C                                                0.1163
Fragment 2   2 C-N                                               2.6020
Fragment 1   1 C-S                                               1.1056
Fragment 1   1 O-S                                     estimate  0.2100
Fragment 2   2 O=S (sulfone-type)                      estimate 2.1000
Fragment 1   1 O-Na                                    estimate 3.2300
Result bond estimation method for Log Kwa  total 9.810
Conclusions:
According to the bond estimation by EPI Suite, the Henry's Law Constant for sodium N-methyltaurinate is 0.000000384 Pa m³/mol. This Henry's Law constant indicates that sodium N-methyltaurinate is expected to hardly volatilize from water surfaces.
Executive summary:

According to the bond estimation by EPI Suite, the Henry's Law Constant for sodium N-methyltaurinate is 3.84E-7 Pa m³/mol. comparable to 3.79E-12 atm m³/mol. By predicting the Henry's Law Constant from group estimation, the calculation failed. Thus, we consider the bond estimation to provide a reasonable approximation for the Henry's Law Constant. This low value for the Henry's Law constant indicates that sodium N-methyltaurinate is expected to hardly volatilize from water surfaces.

Nevertheless, the EPA recommends that EPI Suite is a screening-level tool and should not be used if acceptable measured values are available.

Description of key information

The Henry's Law Constant predicted by the bond estimation is 3.84E-7 Pa m³/mol.

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):
0

Additional information

According to the bond estimation by EPI Suite, the Henry's Law Constant for sodium N-methyltaurinate is 3.84E-7 Pa m³/mol. comparable to 3.79E-12 atm m³/mol. By predicting the Henry's Law Constant from group estimation, the calculation failed. Thus, we consider the bond estimation to provide a reasonable approximation for the Henry's Law Constant. This low value for the Henry's Law constant indicates that sodium N-methyltaurinate is expected to hardly volatilize from water surfaces.

Nevertheless, the EPA recommends that EPI Suite is a screening-level tool and should not be used if acceptable measured values are available.