Methyl 3-mercaptopropionate

Phototransformation in air

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-reference

Cross-reference 1

Reason / purpose for cross-reference:

reference to same study

Cross-reference 2

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

Test material information

Constituent 1

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