Methyl 3-mercaptopropionate

Distribution modelling

Administrative data

Endpoint:

distribution modelling

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®, v4.00.

Author:

USEPA

Year:

2009

Bibliographic source:

United States Environmental Protection Agency, Washington, DC, USA.

Materials and methods

Model:

other: Level III Fugacity Model

Calculation programme:

Level III Fugacity Model (Full-Output):

Release year:

2 009

Media:

air - biota - sediment(s) - soil - water

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): 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%

Study design

Test substance input data:

- Molar mass: N/A
- Data temperature:N/A
- Water solubility: N/A
- Vapour pressure: 2.15 mm Hg
- log Pow: 0.9
- Mineral matter - water partition coefficient
- Melting point: N/A
- Reaction half-life estimates for
- Air: 6.11
- Water: 360
- Soil: 720
- Sediment: 3240
- Suspended sediment: N/A
- Aerosols: N/A
- Aquatic biota: N/A

Environmental properties:

N/A

Results and discussion

Percent distribution in media

Air (%):

0.92

Water (%):

39.8

Soil (%):

59.2

Sediment (%):

0.09

Other distribution results:

N/A

Any other information on results incl. tables

Mass Amount Half-Life Emissions (percent) (hr) (kg/hr)

Air 0.92 6.11 1000

Water 39.8 360 1000

Soil 59.2 720 1000

Sediment 0.0908 3.24e+003 0

Fugacity Reaction Advection Reaction Advection (atm) (kg/hr) (kg/hr) (percent) (percent)

Air 1.95e-011 1.09e+003 96.1 36.4 3.2

Water 2.8e-010 802 416 26.7 13.9 Soil 8.33e-009 595 0 19.8 0

Sediment 2.55e-010 0.203 0.019 0.00677 0.000633

Persistence Time: 348 hr

Reaction Time: 420 hr

Advection Time: 2.04e+003 hr

Percent Reacted: 82.9

Percent Advected: 17.1

Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):

Air: 6.108

Water: 360

Soil: 720

Sediment: 3240

Biowin estimate: 3.074 (weeks )

Advection Times (hr):

Air: 100

Water: 1000

Sediment: 5e+004

Applicant's summary and conclusion

Conclusions:

The half-lives of the test substance in each environmental medium were found to be 6.108 h in air, 360 h in water, 720 h in soil and 3240 h in sediment.

Executive summary:

N/A