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Diss Factsheets

Administrative data

Endpoint:
phototransformation in air
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. Critical study for SIDS endpoint.
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, v.4.00
Author:
USEPA
Year:
2009
Bibliographic source:
United States Environmental Protection Agency, Washington, DC, USA

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: AopWin v1.92
Deviations:
not specified
Principles of method if other than guideline:
General Model for Photolysis in Air
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): methyl 3-mercaptopropionate
- 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: active
- Physical state: liquid
- Analytical purity: >99%
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material (migrated information):
N/A

Study design

Estimation method (if used):
N/A
Light source:
other: indirect light
Details on light source:
N/A
Details on test conditions:
N/A
Reference substance:
no

Results and discussion

Preliminary study:
N/A
Test performance:
N/A
Results with reference substance:
N/A

Any other information on results incl. tables

AOP Program (v1.92) Results: =========================== ------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) -------- Hydrogen Abstraction = 9.5345 E-12 cm3/molecule-sec Reaction with N, S and -OH = 32.5000 E-12 cm3/molecule-sec Addition to Triple Bonds = 0.0000 E-12 cm3/molecule-sec Addition to Olefinic Bonds = 0.0000 E-12 cm3/molecule-sec Addition to Aromatic Rings = 0.0000 E-12 cm3/molecule-sec Addition to Fused Rings = 0.0000 E-12 cm3/molecule-sec OVERALL OH Rate Constant = 42.0345 E-12 cm3/molecule-sec HALF-LIFE = 0.254 Days (12-hr day; 1.5E6 OH/cm3) HALF-LIFE = 3.053 Hrs

------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) ----------- ****** NO OZONE REACTION ESTIMATION ****** (ONLY Olefins and Acetylenes are Estimated)

Experimental Database: NO Structure Matches

Fraction sorbed to airborne particulates (phi):

6.08E-007 (Junge-Pankow, Mackay avg)

4.61E-007 (Koa method) Note: the sorbed fraction may be resistant to atmospheric oxidation

Applicant's summary and conclusion

Validity criteria fulfilled:
not applicable
Conclusions:
The test substance was found to have a half-life of 3.053 hours in air.
Executive summary:

N/A

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