Registration Dossier

Administrative data

Endpoint:
Henry's law constant
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
supporting study
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: MIGRATED DATA SET. Only secondary literature. (Data which was derived from an acceptable calculation method was taken from a IUCLID4 secondary data source without proof to be supplied as additional information.)

Data source

Reference
Reference Type:
other: IUCLID 4 data set entry
Title:
No information
Author:
USEPA
Year:
2007
Bibliographic source:
Estimations Programs Interface (EPI) Suite®, version 3.20.

Materials and methods

Principles of method if other than guideline:
MIGRATED DATA SET. Method: other (calculated)
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
3-mercaptopropionic acid
EC Number:
203-537-0
EC Name:
3-mercaptopropionic acid
Cas Number:
107-96-0
Molecular formula:
C3H6O2S
IUPAC Name:
3-sulfanylpropanoic acid
Details on test material:
MIGRATED DATA SET. IUCLID4 Test substance: as prescribed by 1.1 - 1.4

Results and discussion

Henry's Law constant H
H:
2.6 other: 10E-8 atm m³/mol
Temp.:
25 °C

Any other information on results incl. tables

overall result of calculation: 2.6E-08 atm-m3/mole at 25 °C, equal to 2.634E-6 kPa-m3/mole at 25 °C

HENRY (v3.10) Program Results:
=============================

       Bond Est :  2.58E-008 atm-m3/mole
       Group Est:  2.87E-009 atm-m3/mole

----------+---------------------------------------------+--------+---------- 
   CLASS  |     BOND CONTRIBUTION DESCRIPTION           |COMMENT |  VALUE
----------+---------------------------------------------+--------+---------- 
 HYDROGEN |   4  Hydrogen to Carbon (aliphatic) Bonds   |        | -0.4787
 HYDROGEN |   1  Hydrogen to Oxygen Bonds               |        |  3.2318
 HYDROGEN |   1  Hydrogen to Sulfur Bonds               |        |  0.2247
 FRAGMENT |   1  C-C                                    |        |  0.1163
 FRAGMENT |   1  C-CO                                   |      |  1.7057
 FRAGMENT |   1  C-S                                    |        |  1.1056
 FRAGMENT |   1  CO-O                                   |      |  0.0714
----------+---------------------------------------------+--------+---------- 
 RESULT   |    BOND ESTIMATION METHOD for LWAPC VALUE   | TOTAL  |  5.977
----------+---------------------------------------------+--------+---------- 
HENRYs LAW CONSTANT at 25 deg C = 2.58E-008 atm-m3/mole = 1.05E-006 unitless

--------+-----------------------------------------------+-----------+--------
        |        GROUP CONTRIBUTION DESCRIPTION         |  COMMENT  |  VALUE 
--------+-----------------------------------------------+-----------+--------
        |           1  CH2 (C)(CO)                      |           | -0.15
        |           1  CH2 (C)(S)                        |           | -0.02
        |           1  CO (C)(O)                         |           |  4.09
        |           1  O-H (CO)                          |           |  1.45
        |           1  S-H (C)                           |           |  1.56
--------+-----------------------------------------------+-----------+--------
 RESULT |  GROUP ESTIMATION METHOD for LOG GAMMA VALUE  |   TOTAL   |  6.93
--------+-----------------------------------------------+-----------+--------
HENRYs LAW CONSTANT at 25 deg C = 2.87E-009 atm-m3/mole = 1.17E-007 unitless

Henrys LC [VP/WSol estimate using EPI values]:
    HLC:  1.087E-005 atm-m3/mole
    VP:   0.047 mm Hg
    WS:   604 mg/L

Applicant's summary and conclusion