CAS Number: 112516-43-5
SMILES : CC1(C=Cc2c3c(c(cc2O1)O)C(=O)C(=C(O3)c4ccc(cc4)O)O)C
CHEM   : 
MOL FOR: C20 H16 O6 
MOL WT : 352.35
------------------------------ 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) =  4.10
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  551.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-014  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.3E-012  (Modified Grain method)
    Subcooled liquid VP: 4.77E-012 mm Hg (25 deg C, Mod-Grain method)
                       : 6.36E-010 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  7.155
       log Kow used: 4.10 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9554 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.70E-014  atm-m3/mole  (1.72E-009 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:  1.600E-015 atm-m3/mole  (1.622E-010 Pa-m3/mole)
      VP:   2.47E-014 mm Hg (source: MPBPVP)
      WS:   7.16 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -12.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.258
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0569
   Biowin2 (Non-Linear Model)     :   0.9631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3424  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5268  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5836
   Biowin6 (MITI Non-Linear Model):   0.2515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0231
 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):  6.36E-010 Pa (4.77E-012 mm Hg)
  Log Koa (Koawin est  ): 16.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72E+003 
       Octanol/air (Koa) model:  4.45E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.2720 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.993 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.600000 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.183 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  989.8  L/kg (MCI method)
      Log Koc:  2.996       (MCI method)
      Koc    :  2646  L/kg (Kow method)
      Log Koc:  3.423       (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 = 1.789 (BCF = 61.45 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.1423 days (HL = 0.07207 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.487 (BCF = 30.71)
   Log BAF Arnot-Gobas method (upper trophic) = 1.487 (BAF = 30.71)
       log Kow used: 4.10 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.465E+010  hours   (2.694E+009 days)
    Half-Life from Model Lake : 7.052E+011  hours   (2.939E+010 days)
 
 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.0156          0.62         1000       
   Water     15.5            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.849           8.1e+003     0          
     Persistence Time: 1.29e+003 hr