CAS Num: 000490-91-5
SMILES : O=C1C=C(C)C(=O)C=C1C(C)C
CHEM   : 2,5-Cyclohexadiene-1,4-dione, 2-methyl-5-(1-methylethyl)-
MOL FOR: C10 H12 O2 
MOL WT : 164.21
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.25
    Log Kow (Exper. database match) =  2.20
       Exper. Ref:  SANGSTER (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  274.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0673  (Modified Grain method)
    VP (Pa, 25 deg C) :  8.97  (Modified Grain method)
    MP  (exp database):  45.5 deg C
    BP  (exp database):  232 deg C
    Subcooled liquid VP: 0.104 mm Hg (25 deg C, Mod-Grain method)
                       : 13.8 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  865.3
       log Kow used: 2.20 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  542.69 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.28E-009  atm-m3/mole  (5.35E-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:  1.680E-005 atm-m3/mole  (1.703E+000 Pa-m3/mole)
      VP:   0.0673 mm Hg (source: MPBPVP)
      WS:   865 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (exp database)
  Log Kaw used:  -6.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6830
   Biowin2 (Non-Linear Model)     :   0.4430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7913  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4220
   Biowin6 (MITI Non-Linear Model):   0.3700
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4993
 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):  13.9 Pa (0.104 mm Hg)
  Log Koa (Koawin est  ): 8.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-007 
       Octanol/air (Koa) model:  0.00018 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-006 
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  0.0142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7011 E-12 cm3/molecule-sec
      Half-Life =     0.451 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.415 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi):
      1.26E-005 (Junge-Pankow, Mackay avg)
      0.0142 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  329.4  L/kg (MCI method)
      Log Koc:  2.518       (MCI method)
      Koc    :  1101  L/kg (Kow method)
      Log Koc:  3.042       (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 = 1.119 (BCF = 13.14 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.9003 days (HL = 0.1258 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.082 (BCF = 12.09)
   Log BAF Arnot-Gobas method (upper trophic) = 1.082 (BAF = 12.09)
       log Kow used: 2.20 (expkow database)

 Volatilization from Water:
    Henry LC:  5.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.421E+005  hours   (5921 days)
    Half-Life from Model Lake :  1.55E+006  hours   (6.459E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.0794          5.71         1000       
   Water     18.3            360          1000       
   Soil      81.3            720          1000       
   Sediment  0.257           3.24e+003    0          
     Persistence Time: 702 hr