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Administrative data

Endpoint:
Henry's law constant
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2009
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Acceptable calculation method.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Cross-referenceopen allclose all
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to other study

Data source

Reference
Reference Type:
other: EPA software program
Title:
Estimations Programs Interface (EPI) Suite™ for Microsoft Windows®, v4.00.
Author:
USEPA
Year:
2009
Bibliographic source:
United States Environmental Protection Agency, Washington, DC, USA.

Materials and methods

Test guideline
Guideline:
other: HENRYWIN v3.20 Program
Principles of method if other than guideline:
General model for Henry's Law
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
Methyl 3-mercaptopropionate
EC Number:
220-912-4
EC Name:
Methyl 3-mercaptopropionate
Cas Number:
2935-90-2
Molecular formula:
C4H8O2S
IUPAC Name:
methyl 3-sulfanylpropanoate
Details on test material:
- Name of test material (as cited in study report): Propanoic acid, 3-mercapto-, methyl ester
- Molecular formula (if other than submission substance): C4 H8 O2 S1
- Molecular weight (if other than submission substance): 120.17
- Smiles notation (if other than submission substance): O=C(OC)CCS
- Substance type: organic
- Physical state: liquid
- Analytical purity: >99%

Results and discussion

Any other information on results incl. tables

Model Results:

Bond Estimation Method- HENRYs LAW CONSTANT at 25 deg C = 8.26E-006 atm-m3/mole = 8.37E-001 Pa-m3/mole

Group Estimation Method- HENRYs LAW CONSTANT at 25 deg C = 1.14E-006 atm-m3/mole = 1.16E-001 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: 1.619E-002 atm-m3/mole (1.640E+003 Pa-m3/mole)

VP: 2.15 mm Hg (source: User-Entered)

WS: 21 mg/L (source: User-Entered)

Applicant's summary and conclusion

Conclusions:
Henry's Law Constant for the test substance was found to be 8.3 x 10E-06 atm-m3/mole at 25 °C = 8.4 x 10E-03 hPa-m3/mole at 25 °C.
Executive summary:

N/A