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CAS Number: 61295-44-1

SMILES : Cc1occc1SC(C)C(=O)(C)

CHEM : 3-[(2-methylfuran-3-yl)sulfanyl]butan-2-one

MOL FOR: C9 H12 O2 S1

MOL WT : 184.25

------------------------------ 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) = 1.86

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

Boiling Pt (deg C): 256.02 (Adapted Stein & Brown method)

Melting Pt (deg C): 45.73 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0126 (Modified Grain method)

VP (Pa, 25 deg C) : 1.68 (Modified Grain method)

Subcooled liquid VP: 0.0195 mm Hg (25 deg C, Mod-Grain method)

: 2.6 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1352

log Kow used: 1.86 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1862.8 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.54E-007 atm-m3/mole (1.57E-002 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: 2.259E-006 atm-m3/mole (2.289E-001 Pa-m3/mole)

VP: 0.0126 mm Hg (source: MPBPVP)

WS: 1.35E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.86 (KowWin est)

Log Kaw used: -5.201 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.061

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7213

Biowin2 (Non-Linear Model) : 0.6263

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6947 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4912 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2898

Biowin6 (MITI Non-Linear Model): 0.1864

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4434

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): 2.6 Pa (0.0195 mm Hg)

Log Koa (Koawin est ): 7.061

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

Mackay model : 1.15E-006

Octanol/air (Koa) model: 2.82E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.17E-005

Mackay model : 9.23E-005

Octanol/air (Koa) model: 0.000226

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 212.1174 E-12 cm3/molecule-sec

Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.605 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

6.7E-005 (Junge-Pankow, Mackay avg)

0.000226 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 248.2 L/kg (MCI method)

Log Koc: 2.395 (MCI method)

Koc : 141.1 L/kg (Kow method)

Log Koc: 2.150 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.895 (BCF = 7.849 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0521 days (HL = 0.08869 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.786 (BCF = 6.116)

Log BAF Arnot-Gobas method (upper trophic) = 0.786 (BAF = 6.116)

log Kow used: 1.86 (estimated)

Volatilization from Water:

Henry LC: 1.54E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5162 hours (215.1 days)

Half-Life from Model Lake : 5.643E+004 hours (2351 days)

Removal In Wastewater Treatment:

Total removal: 2.14 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.04 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0562 1.21 1000

Water 20.6 900 1000

Soil 79.1 1.8e+003 1000

Sediment 0.293 8.1e+003 0

Persistence Time: 1e+003 hr

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