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