CAS Number: 4754-26-1
SMILES : O=C(C=CC1(=O))C=C1CC
CHEM   : 2,5-CYCLOHEXADIENE-1,4-DIONE, 2-ETHYL-
MOL FOR: C8 H8 O2 
MOL WT : 136.15
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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 v1.68 estimate) =  1.29
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  252.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0214  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.85  (Modified Grain method)
    Subcooled liquid VP: 0.0374 mm Hg (25 deg C, Mod-Grain method)
                       : 4.98 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  6937
       log Kow used: 1.29 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1937.4 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Quinone/Hydroquinone
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.54E-009  atm-m3/mole  (2.57E-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:  5.526E-007 atm-m3/mole  (5.600E-002 Pa-m3/mole)
      VP:   0.0214 mm Hg (source: MPBPVP)
      WS:   6.94E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -6.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.274
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6964
   Biowin2 (Non-Linear Model)     :   0.5422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8533  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6110
   Biowin6 (MITI Non-Linear Model):   0.6892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2219
 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):  4.99 Pa (0.0374 mm Hg)
  Log Koa (Koawin est  ): 8.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02E-007 
       Octanol/air (Koa) model:  4.61E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.17E-005 
       Mackay model           :  4.81E-005 
       Octanol/air (Koa) model:  0.00368 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0025 E-12 cm3/molecule-sec
      Half-Life =     0.764 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.166 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi):
      3.49E-005 (Junge-Pankow, Mackay avg)
      0.00368 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  128.6  L/kg (MCI method)
      Log Koc:  2.109       (MCI method)
      Koc    :  345.5  L/kg (Kow method)
      Log Koc:  2.538       (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 = 0.515 (BCF = 3.274 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.2855 days (HL = 0.05182 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.343 (BCF = 2.203)
   Log BAF Arnot-Gobas method (upper trophic) = 0.343 (BAF = 2.203)
       log Kow used: 1.29 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.69E+005  hours   (1.121E+004 days)
    Half-Life from Model Lake : 2.934E+006  hours   (1.223E+005 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0437          9.78         1000       
   Water     19.1            360          1000       
   Soil      80.7            720          1000       
   Sediment  0.132           3.24e+003    0          
     Persistence Time: 729 hr