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CAS Number: 127931-21-9

SMILES : O=C(OCC(C)C)CC(C)SC

CHEM : isobutyl 3-methylsulfanylbutanoate

MOL FOR: C9 H18 O2 S1

MOL WT : 190.30

------------------------------ 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) = 2.77

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

Boiling Pt (deg C): 223.33 (Adapted Stein & Brown method)

Melting Pt (deg C): -9.25 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.11 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 14.7 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 211.8

log Kow used: 2.77 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 388.14 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 7.71E-006 atm-m3/mole (7.82E-001 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

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

HLC: 1.300E-004 atm-m3/mole (1.318E+001 Pa-m3/mole)

VP: 0.11 mm Hg (source: MPBPVP)

WS: 212 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.77 (KowWin est)

Log Kaw used: -3.501 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.271

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8311

Biowin2 (Non-Linear Model) : 0.9877

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9188 (weeks )

Biowin4 (Primary Survey Model) : 3.8021 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4889

Biowin6 (MITI Non-Linear Model): 0.5536

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4099

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

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

Vapor pressure (liquid/subcooled): 13.7 Pa (0.103 mm Hg)

Log Koa (Koawin est ): 6.271

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

Mackay model : 2.18E-007

Octanol/air (Koa) model: 4.58E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.89E-006

Mackay model : 1.75E-005

Octanol/air (Koa) model: 3.67E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 26.4555 E-12 cm3/molecule-sec

Half-Life = 0.404 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.852 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.27E-005 (Junge-Pankow, Mackay avg)

3.67E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 158.5 L/kg (MCI method)

Log Koc: 2.200 (MCI method)

Koc : 246.4 L/kg (Kow method)

Log Koc: 2.392 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 9.185E-003 L/mol-sec

Kb Half-Life at pH 8: 2.391 years

Kb Half-Life at pH 7: 23.911 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.493 (BCF = 31.15 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2885 days (HL = 0.05147 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.186 (BCF = 15.36)

Log BAF Arnot-Gobas method (upper trophic) = 1.186 (BAF = 15.36)

log Kow used: 2.77 (estimated)

Volatilization from Water:

Henry LC: 7.71E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 106.2 hours (4.423 days)

Half-Life from Model Lake : 1274 hours (53.08 days)

Removal In Wastewater Treatment:

Total removal: 4.56 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.03 percent

Total to Air: 0.42 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.954 9.7 1000

Water 26.6 360 1000

Soil 72.2 720 1000

Sediment 0.214 3.24e+003 0

Persistence Time: 444 hr

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