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Diss Factsheets

Administrative data

Endpoint:
distribution modelling
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Estimated by calculation using EPI Suite (v. 4.10) Quantitative Structure Activity Relationship (QSAR) computer model. EPI Suite has undergone detailed review by a panel of EPA’s independent Science Advisory Board (SAB) (http://www.epa.gov/sab/).
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: Model
Title:
EPI Suite TM
Author:
United States Environmental Protection Agency, Office of Pollution Prevention and Toxics and Syracuse Research Corporation
Year:
2011
Bibliographic source:
http://www.epa.gov/oppt/exposure/pubs/episuite.htm
Report date:
2011

Materials and methods

Model:
other: Level III fugacity model
Calculation programme:
Fugacity was determined using EQC Level III model as found in EPIWIN v4.10. Equal emission to air, water, and soil were assumed. All parameters used in the calculation were the default values found in EPIWIN. Half-lives were based upon BIOWIN v.4.10 (Ultimate and AOPWIN v.1.92 found in EPIWIN v4.10.
Release year:
2 008
Media:
other: Air, water, soil, and sediment

Test material

Constituent 1
Reference substance name:
Ethanol, 2-(octylthio)-
IUPAC Name:
Ethanol, 2-(octylthio)-
Constituent 2
Chemical structure
Reference substance name:
2-(octylthio)ethanol
EC Number:
222-598-4
EC Name:
2-(octylthio)ethanol
Cas Number:
3547-33-9
Molecular formula:
C10H22OS
IUPAC Name:
2-(octylsulfanyl)ethan-1-ol
Constituent 3
Reference substance name:
Hydroxyethyl octyl sulfide
IUPAC Name:
Hydroxyethyl octyl sulfide

Results and discussion

Percent distribution in media

Air (%):
0.61
Water (%):
24.6
Soil (%):
74.5
Sediment (%):
0.26
Other distribution results:
Level III Fugacity Model (Full-Output):
Chem Name : Ethanol, 2-(octylthio)-
Molecular Wt: 190.35
Henry's LC : 1.9e-007 atm-m3/mole (Henrywin program)
Vapor Press : 0.000315 mm Hg (Mpbpwin program)
Liquid VP : 0.000435 mm Hg (super-cooled)
Melting Pt : 39.1 deg C (Mpbpwin program)
Log Kow : 3.64 (Kowwin program)
Soil Koc : 232 (KOCWIN MCI method)

Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.614 7.98 1000
Water 24.6 360 1000
Soil 74.5 720 1000
Sediment 0.262 3.24e+003 0

Fugacity Reaction Advection Reaction Advection
(atm) (kg/hr) (kg/hr) (percent) (percent)
Air 1.16e-011 788 90.7 26.3 3.02
Water 1.81e-012 699 363 23.3 12.1
Soil 1.04e-011 1.06e+003 0 35.3 0
Sediment 1.47e-012 0.827 0.0774 0.0276 0.00258

Persistence Time: 492 hr
Reaction Time: 580 hr
Advection Time: 3.25e+003 hr
Percent Reacted: 84.9
Percent Advected: 15.1

Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):
Air: 7.98
Water: 360
Soil: 720
Sediment: 3240
Biowin estimate: 3.237 (weeks)

Advection Times (hr):
Air: 100
Water: 1000
Sediment: 5e+004

Applicant's summary and conclusion

Conclusions:
Assuming equal distribution to air, water, and soil, the Level III Fugacity model found in EPIWIN v4.10 indicates distribution as follows: Air: 0.614%, Water: 24.6%, Soil: 74.5%; Sediment: 0.262%.
Half-lives (hr) based on BIOWIN (Ultimate) and AOPWIN: Air: 7.98 h, Water: 360 h, Soil: 720 h, Sediment: 3240 h.