CAS Number: 766-39-2
SMILES : O=C1OC(=O)C(C)=C1C
CHEM   : 2,5-Furandione, 3,4-dimethyl-
MOL FOR: C6 H6 O3 
MOL WT : 126.11
------------------------------ 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) =  2.71
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  194.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0215  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.87  (Modified Grain method)
    MP  (exp database):  96 deg C
    BP  (exp database):  223 deg C
    Subcooled liquid VP: 0.105 mm Hg (25 deg C, Mod-Grain method)
                       : 14 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  458.7
       log Kow used: 2.71 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3481e+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 :   9.65E-006  atm-m3/mole  (9.78E-001 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:  7.778E-006 atm-m3/mole  (7.881E-001 Pa-m3/mole)
      VP:   0.0215 mm Hg (source: MPBPVP)
      WS:   459 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -3.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.114
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6875
   Biowin2 (Non-Linear Model)     :   0.7717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9205  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6658  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3378
   Biowin6 (MITI Non-Linear Model):   0.2542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  14 Pa (0.105 mm Hg)
  Log Koa (Koawin est  ): 6.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-007 
       Octanol/air (Koa) model:  3.19E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-006 
       Mackay model           :  1.71E-005 
       Octanol/air (Koa) model:  2.55E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7470 E-12 cm3/molecule-sec
      Half-Life =     0.778 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.337 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi):
      1.24E-005 (Junge-Pankow, Mackay avg)
      2.55E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1  L/kg (MCI method)
      Log Koc:  0.000       (MCI method)
      Koc    :  92.37  L/kg (Kow method)
      Log Koc:  1.966       (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 = 1.457 (BCF = 28.66 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.5363 days (HL = 0.2908 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.568 (BCF = 36.98)
   Log BAF Arnot-Gobas method (upper trophic) = 1.568 (BAF = 36.98)
       log Kow used: 2.71 (estimated)
 
 Volatilization from Water:
    Henry LC:  9.65E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      69.28  hours   (2.887 days)
    Half-Life from Model Lake :      849.9  hours   (35.41 days)
 
 Removal In Wastewater Treatment:
    Total removal:               4.37  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.74  percent
    Total to Air:                0.53  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.523           3.1          1000       
   Water     47.6            360          1000       
   Soil      51.7            720          1000       
   Sediment  0.0892          3.24e+003    0          
     Persistence Time: 321 hr