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CAS Number: 233665-98-0

SMILES : CCOC(=O)CCCCSC

CHEM : ethyl (5-methylthio)pentanoate

MOL FOR: C8 H16 O2 S1

MOL WT : 176.28

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 2.42

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 227.18 (Adapted Stein & Brown method)

Melting Pt (deg C): 1.24 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0905 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 12.1 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 488.3

log Kow used: 2.42 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 440.82 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 5.81E-006 atm-m3/mole (5.89E-001 Pa-m3/mole)

Group Method: 2.08E-006 atm-m3/mole (2.11E-001 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 4.299E-005 atm-m3/mole (4.356E+000 Pa-m3/mole)

VP: 0.0905 mm Hg (source: MPBPVP)

WS: 488 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.42 (KowWin est)

Log Kaw used: -3.624 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.044

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8378

Biowin2 (Non-Linear Model) : 0.9899

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9498 (weeks )

Biowin4 (Primary Survey Model) : 3.8224 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7794

Biowin6 (MITI Non-Linear Model): 0.8879

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9787

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 11.3 Pa (0.085 mm Hg)

Log Koa (Koawin est ): 6.044

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 2.65E-007

Octanol/air (Koa) model: 2.72E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.56E-006

Mackay model : 2.12E-005

Octanol/air (Koa) model: 2.17E-005

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.5655 E-12 cm3/molecule-sec

Half-Life = 0.646 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.748 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.54E-005 (Junge-Pankow, Mackay avg)

2.17E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 117.5 L/kg (MCI method)

Log Koc: 2.070 (MCI method)

Koc : 157.8 L/kg (Kow method)

Log Koc: 2.198 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec

Kb Half-Life at pH 8: 128.021 days

Kb Half-Life at pH 7: 3.505 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.266 (BCF = 18.47 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3935 days (HL = 0.04042 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.982 (BCF = 9.602)

Log BAF Arnot-Gobas method (upper trophic) = 0.982 (BAF = 9.602)

log Kow used: 2.42 (estimated)

Volatilization from Water:

Henry LC: 2.08E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 375.1 hours (15.63 days)

Half-Life from Model Lake : 4203 hours (175.1 days)

Removal In Wastewater Treatment:

Total removal: 3.00 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.79 percent

Total to Air: 0.12 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.34 15.5 1000

Water 27.3 360 1000

Soil 71.2 720 1000

Sediment 0.178 3.24e+003 0

Persistence Time: 451 hr

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