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CAS Num: 013678-58-5
SMILES : O=C(CC)CSC
CHEM : 2-Butanone, 1-(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: 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: 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 = 9.4556 E-12 cm3/molecule-sec
Half-Life = 1.131 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.574 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 : 15.68 L/kg (MCI method)
Log Koc: 1.195 (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: 7.02E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 907.8 hours (37.83 days)
Half-Life from Model Lake : 9995 hours (416.4 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.13 27.1 1000
Water 35.7 360 1000
Soil 62.1 720 1000
Sediment 0.0888 3.24e+003 0
Persistence Time: 417 hr