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