CAS Number: 36871-78-0
SMILES : CC1C(=O)C(=C(O1)C)C(=O)C
CHEM   : 4-acetyl-2,5-dimethyl-3(2H)-furanone
MOL FOR: C8 H10 O3 
MOL WT : 154.17
------------------------------ 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) =  -0.01
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  249.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0256  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.42  (Modified Grain method)
    Subcooled liquid VP: 0.0442 mm Hg (25 deg C, Mod-Grain method)
                       : 5.89 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.443e+004
       log Kow used: -0.01 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51399 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.03E-009  atm-m3/mole  (5.09E-004 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:  6.977E-008 atm-m3/mole  (7.070E-003 Pa-m3/mole)
      VP:   0.0256 mm Hg (source: MPBPVP)
      WS:   7.44E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.01  (KowWin est)
  Log Kaw used:  -6.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.677
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3405
   Biowin2 (Non-Linear Model)     :   0.0289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8049  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5041
   Biowin6 (MITI Non-Linear Model):   0.3926
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4042
 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):  5.89 Pa (0.0442 mm Hg)
  Log Koa (Koawin est  ): 6.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09E-007 
       Octanol/air (Koa) model:  1.17E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.84E-005 
       Mackay model           :  4.07E-005 
       Octanol/air (Koa) model:  9.33E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.2787 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.050 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.356250 E-17 cm3/molecule-sec
      Half-Life =     0.075 Days (at 7E11 mol/cm3)
      Half-Life =      1.791 Hrs
   Fraction sorbed to airborne particulates (phi):
      2.96E-005 (Junge-Pankow, Mackay avg)
      9.33E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  10  L/kg (MCI method)
      Log Koc:  1.000       (MCI method)
      Koc    :  16.6  L/kg (Kow method)
      Log Koc:  1.220       (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) = -1.5715 days (HL = 0.02682 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.024 (BCF = 0.9466)
   Log BAF Arnot-Gobas method (upper trophic) = -0.024 (BAF = 0.9466)
       log Kow used: -0.01 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.445E+005  hours   (6022 days)
    Half-Life from Model Lake : 1.577E+006  hours   (6.57E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0567          0.966        1000       
   Water     34.7            360          1000       
   Soil      65.2            720          1000       
   Sediment  0.0781          3.24e+003    0          
     Persistence Time: 487 hr