CAS Number: 106-34-3
SMILES : O=C1C=CC(c2cc(ccc2O)O)(C=C1)O
CHEM   : 2,5-Cyclohexadiene-1,4-dione, compd. with 1,4-benzenediol (1:1)
MOL FOR: C12 H10 O4 
MOL WT : 218.21
------------------------------ 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) =  0.16
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  394.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-009  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.08E-006  (Modified Grain method)
    MP  (exp database):  171 deg C
    Subcooled liquid VP: 2.61E-007 mm Hg (25 deg C, Mod-Grain method)
                       : 3.48E-005 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3.185e+005
       log Kow used: 0.16 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4060 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3805e+005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones
       Benzyl Alcohols
       Quinone/Hydroquinone
       Vinyl/Allyl Alcohols
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.59E-019  atm-m3/mole  (3.64E-014 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:  7.284E-015 atm-m3/mole  (7.380E-010 Pa-m3/mole)
      VP:   8.08E-009 mm Hg (source: MPBPVP)
      WS:   3.19E+005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.16  (KowWin est)
  Log Kaw used:  -16.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.993
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6982
   Biowin2 (Non-Linear Model)     :   0.3896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5951  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4262
   Biowin6 (MITI Non-Linear Model):   0.2516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3090
 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):  3.48E-005 Pa (2.61E-007 mm Hg)
  Log Koa (Koawin est  ): 16.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0862 
       Octanol/air (Koa) model:  2.42E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.757 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.5275 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.746 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.815 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  74.98  L/kg (MCI method)
      Log Koc:  1.875       (MCI method)
      Koc    :  13.53  L/kg (Kow method)
      Log Koc:  1.131       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.7059 days (HL = 0.001969 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.036 (BCF = 0.9205)
   Log BAF Arnot-Gobas method (upper trophic) = -0.036 (BAF = 0.9205)
       log Kow used: 0.16 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.59E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.409E+015  hours   (1.004E+014 days)
    Half-Life from Model Lake : 2.628E+016  hours   (1.095E+015 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       1.82e-011       3.34         1000       
   Water     18.8            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.55e+003 hr