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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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