CAS Number: 14109-72-9
SMILES : CC(=O)CSC
CHEM   : 1-methylsulfanylpropan-2-one
MOL FOR: C4 H8 O1 S1 
MOL WT : 104.17
------------------------------ 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) =  -0.15
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  138.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  902  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.521e+005
       log Kow used: -0.15 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1087e+005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.29E-007  atm-m3/mole  (5.36E-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:  6.092E-006 atm-m3/mole  (6.173E-001 Pa-m3/mole)
      VP:   6.76 mm Hg (source: MPBPVP)
      WS:   1.52E+005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.15  (KowWin est)
  Log Kaw used:  -4.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.515
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7048
   Biowin2 (Non-Linear Model)     :   0.7458
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9465  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6752  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5702
   Biowin6 (MITI Non-Linear Model):   0.6943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3110
 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):  831 Pa (6.23 mm Hg)
  Log Koa (Koawin est  ): 4.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E-009 
       Octanol/air (Koa) model:  8.04E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-007 
       Mackay model           :  2.89E-007 
       Octanol/air (Koa) model:  6.43E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3267 E-12 cm3/molecule-sec
      Half-Life =     1.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.414 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      2.1E-007 (Junge-Pankow, Mackay avg)
      6.43E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  8.219  L/kg (MCI method)
      Log Koc:  0.915       (MCI method)
      Koc    :  10.91  L/kg (Kow method)
      Log Koc:  1.038       (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) = -1.5155 days (HL = 0.03052 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.029 (BCF = 0.9347)
   Log BAF Arnot-Gobas method (upper trophic) = -0.029 (BAF = 0.9347)
       log Kow used: -0.15 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1131  hours   (47.11 days)
    Half-Life from Model Lake : 1.242E+004  hours   (517.5 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.3             30.8         1000       
   Water     38.7            360          1000       
   Soil      58.9            720          1000       
   Sediment  0.0842          3.24e+003    0          
     Persistence Time: 409 hr