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EC number: 220-912-4 | CAS number: 2935-90-2
Henry's Law constant
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:
- 2 009
- 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
- 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%
Constituent 1
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
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