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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Endpoint:
Henry's law constant
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification

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