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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-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:
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

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): 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