CAS Number: 106-51-4
SMILES : O=C1C=CC(=O)C=C1
CHEM   : 2,5-Cyclohexadiene-1,4-dione
MOL FOR: C6 H4 O2 
MOL WT : 108.10
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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) =  0.25
    Log Kow (Exper. database match) =  0.20
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  218.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.74  (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)
    MP  (exp database):  115.7 deg C
    VP  (exp database):  9.00E-02 mm Hg (1.20E+001 Pa) at 25 deg C
    Subcooled liquid VP: 0.71 mm Hg (25 deg C, exp database VP )
                       : 94.7 Pa  (25 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  7.448e+004
       log Kow used: 0.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.11e+004 mg/L (18 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11100 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Quinones
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.22E-009  atm-m3/mole  (1.24E-004 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 4.79E-04  atm-m3/mole  (4.85E+001 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  4.889E-008 atm-m3/mole  (4.954E-003 Pa-m3/mole)
      VP:   0.0256 mm Hg (source: MPBPVP)
      WS:   7.45E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (exp database)
  Log Kaw used:  -1.708  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.908
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7097
   Biowin2 (Non-Linear Model)     :   0.6382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9153  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6508
   Biowin6 (MITI Non-Linear Model):   0.7660
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2418
 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):  94.7 Pa (0.71 mm Hg)
  Log Koa (Koawin est  ): 1.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E-008 
       Octanol/air (Koa) model:  1.99E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-006 
       Mackay model           :  2.54E-006 
       Octanol/air (Koa) model:  1.59E-009 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5120 E-12 cm3/molecule-sec
      Half-Life =     2.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.447 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
   Fraction sorbed to airborne particulates (phi):
      1.84E-006 (Junge-Pankow, Mackay avg)
      1.59E-009 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  41.19  L/kg (MCI method)
      Log Koc:  1.615       (MCI method)
      Koc    :  86.2  L/kg (Kow method)
      Log Koc:  1.936       (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) = -1.7175 days (HL = 0.01916 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.015 (BCF = 0.9659)
   Log BAF Arnot-Gobas method (upper trophic) = -0.015 (BAF = 0.9659)
       log Kow used: 0.20 (expkow database)
 
 Volatilization from Water:
    Henry LC:  0.000479 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.332  hours
    Half-Life from Model Lake :      112.6  hours   (4.692 days)
 
 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.49  percent
    Total to Air:               17.51  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.33            32.6         1000       
   Water     35.3            360          1000       
   Soil      55.3            720          1000       
   Sediment  0.125           3.24e+003    0          
     Persistence Time: 223 hr