CAS Number: 58066-86-7
SMILES : CC(=O)CSCc1ccco1
CHEM   : 1-(furan-2-ylmethylsulfanyl)propan-2-one
MOL FOR: C8 H10 O2 S1 
MOL WT : 170.23
------------------------------ 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) =  0.93
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  249.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0206  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.75  (Modified Grain method)
    Subcooled liquid VP: 0.0278 mm Hg (25 deg C, Mod-Grain method)
                       : 3.71 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9870
       log Kow used: 0.93 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7270.6 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.26E-008  atm-m3/mole  (4.32E-003 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:  4.675E-007 atm-m3/mole  (4.737E-002 Pa-m3/mole)
      VP:   0.0206 mm Hg (source: MPBPVP)
      WS:   9.87E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -5.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.689
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6733
   Biowin2 (Non-Linear Model)     :   0.5346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8005  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3422
   Biowin6 (MITI Non-Linear Model):   0.2952
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0970
 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):  3.71 Pa (0.0278 mm Hg)
  Log Koa (Koawin est  ): 6.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E-007 
       Octanol/air (Koa) model:  1.2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.92E-005 
       Mackay model           :  6.47E-005 
       Octanol/air (Koa) model:  9.6E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.1875 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.114 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      4.7E-005 (Junge-Pankow, Mackay avg)
      9.6E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  168.8  L/kg (MCI method)
      Log Koc:  2.227       (MCI method)
      Koc    :  43.16  L/kg (Kow method)
      Log Koc:  1.635       (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) = -1.4933 days (HL = 0.03212 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.142 (BCF = 1.386)
   Log BAF Arnot-Gobas method (upper trophic) = 0.142 (BAF = 1.386)
       log Kow used: 0.93 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.793E+004  hours   (747.2 days)
    Half-Life from Model Lake : 1.957E+005  hours   (8156 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.177           2.23         1000       
   Water     24.8            360          1000       
   Soil      74.8            720          1000       
   Sediment  0.208           3.24e+003    0          
     Persistence Time: 496 hr