CAS Number: 67828-71-1
SMILES : O=C(C(OC(SCc(occ1)c1)(C2(=O))C)(C2)C)C
CHEM   : 3(2H)-Furanone, 5-acetyl-2- (2-furanylmethyl)thio dihydro-2,5-dimethy
         l-
MOL FOR: C13 H16 O4 S1 
MOL WT : 268.33
------------------------------ EPI SUMMARY (v4.11) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  1.45
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  362.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-006  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.000803  (Modified Grain method)
    Subcooled liquid VP: 6.59E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00879 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1082
       log Kow used: 1.45 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21141 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.31E-011  atm-m3/mole  (1.32E-006 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:  1.964E-009 atm-m3/mole  (1.990E-004 Pa-m3/mole)
      VP:   6.02E-006 mm Hg (source: MPBPVP)
      WS:   1.08E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -9.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.721
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0818
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1283  (months      )
   Biowin4 (Primary Survey Model) :   3.0995  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2760
   Biowin6 (MITI Non-Linear Model):   0.0885
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5258
 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):  0.00879 Pa (6.59E-005 mm Hg)
  Log Koa (Koawin est  ): 10.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000341 
       Octanol/air (Koa) model:  0.0129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0122 
       Mackay model           :  0.0266 
       Octanol/air (Koa) model:  0.508 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.5328 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.0194 (Junge-Pankow, Mackay avg)
      0.508 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  67.06  L/kg (MCI method)
      Log Koc:  1.826       (MCI method)
      Koc    :  106.6  L/kg (Kow method)
      Log Koc:  2.028       (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 v3.01):
   Log BCF from regression-based method = 0.623 (BCF = 4.194 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.8231 days (HL = 0.01503 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.268 (BCF = 1.853)
   Log BAF Arnot-Gobas method (upper trophic) = 0.268 (BAF = 1.853)
       log Kow used: 1.45 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.321E+007  hours   (3.05E+006 days)
    Half-Life from Model Lake : 7.987E+008  hours   (3.328E+007 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       8.6e-005        2.28         1000       
   Water     18.9            1.44e+003    1000       
   Soil      81              2.88e+003    1000       
   Sediment  0.0998          1.3e+004     0          
     Persistence Time: 2.1e+003 hr