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CAS Number: 143764-28-7
SMILES : CC(CC(=O)C)SC
CHEM : 4-methylsulfanylpentan-2-one
MOL FOR: C6 H12 O1 S1
MOL WT : 132.22
------------------------------ 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) = 0.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 169.23 (Adapted Stein & Brown method)
Melting Pt (deg C): -30.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.62 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 216 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.02e+004
log Kow used: 0.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19887 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.32E-007 atm-m3/mole (9.44E-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: 1.395E-005 atm-m3/mole (1.414E+000 Pa-m3/mole)
VP: 1.62 mm Hg (source: MPBPVP)
WS: 2.02E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.76 (KowWin est)
Log Kaw used: -4.419 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.179
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6914
Biowin2 (Non-Linear Model) : 0.6633
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8845 (weeks )
Biowin4 (Primary Survey Model) : 3.6348 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4365
Biowin6 (MITI Non-Linear Model): 0.4825
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0656
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): 196 Pa (1.47 mm Hg)
Log Koa (Koawin est ): 5.179
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.53E-008
Octanol/air (Koa) model: 3.71E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.53E-007
Mackay model : 1.22E-006
Octanol/air (Koa) model: 2.97E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 62.9065 E-12 cm3/molecule-sec
Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.040 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
8.89E-007 (Junge-Pankow, Mackay avg)
2.97E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 24.03 L/kg (MCI method)
Log Koc: 1.381 (MCI method)
Koc : 34.76 L/kg (Kow method)
Log Koc: 1.541 (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) = -1.2542 days (HL = 0.05569 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.118 (BCF = 1.311)
Log BAF Arnot-Gobas method (upper trophic) = 0.118 (BAF = 1.311)
log Kow used: 0.76 (estimated)
Volatilization from Water:
Henry LC: 9.32E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 723.5 hours (30.15 days)
Half-Life from Model Lake : 7989 hours (332.9 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.476 4.08 1000
Water 34.8 360 1000
Soil 64.7 720 1000
Sediment 0.0986 3.24e+003 0
Persistence Time: 401 hr