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CAS Num: 034047-39-7

SMILES : O=C(CCSC)C

CHEM : 2-Butanone, 4-(methylthio)-

MOL FOR: C5 H10 O1 S1

MOL WT : 118.19

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

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 0.34

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

Boiling Pt (deg C): 160.71 (Adapted Stein & Brown method)

Melting Pt (deg C): -31.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.43 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 324 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 5.194e+004

log Kow used: 0.34 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 36529 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 7.02E-007 atm-m3/mole (7.11E-002 Pa-m3/mole)

Group Method: 2.62E-007 atm-m3/mole (2.66E-002 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: 7.276E-006 atm-m3/mole (7.372E-001 Pa-m3/mole)

VP: 2.43 mm Hg (source: MPBPVP)

WS: 5.19E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.34 (KowWin est)

Log Kaw used: -4.542 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.882

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6981

Biowin2 (Non-Linear Model) : 0.7063

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9155 (weeks )

Biowin4 (Primary Survey Model) : 3.6550 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5779

Biowin6 (MITI Non-Linear Model): 0.6995

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3370

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): 295 Pa (2.21 mm Hg)

Log Koa (Koawin est ): 4.882

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

Mackay model : 1.02E-008

Octanol/air (Koa) model: 1.87E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.68E-007

Mackay model : 8.14E-007

Octanol/air (Koa) model: 1.5E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 32.1367 E-12 cm3/molecule-sec

Half-Life = 0.333 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.994 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

5.91E-007 (Junge-Pankow, Mackay avg)

1.5E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 14.98 L/kg (MCI method)

Log Koc: 1.175 (MCI method)

Koc : 20.36 L/kg (Kow method)

Log Koc: 1.309 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3763 days (HL = 0.04204 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.017 (BCF = 1.039)

Log BAF Arnot-Gobas method (upper trophic) = 0.017 (BAF = 1.039)

log Kow used: 0.34 (estimated)

Volatilization from Water:

Henry LC: 2.62E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2431 hours (101.3 days)

Half-Life from Model Lake : 2.661E+004 hours (1109 days)

Removal In Wastewater Treatment:

Total removal: 1.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.796 7.99 1000

Water 36.3 360 1000

Soil 62.9 720 1000

Sediment 0.0892 3.24e+003 0

Persistence Time: 411 hr

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