CAS Number: 129280-33-7
SMILES : CC1(C=Cc2c(O1)c(cc(c2)C3=COc4cc(cc(c4C3(=O))O)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) =  4.51
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  535.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-013  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.42E-011  (Modified Grain method)
    Subcooled liquid VP: 5.18E-011 mm Hg (25 deg C, Mod-Grain method)
                       : 6.91E-009 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3.225
       log Kow used: 4.51 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7224 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.43E-018  atm-m3/mole  (1.44E-013 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:  4.773E-014 atm-m3/mole  (4.836E-009 Pa-m3/mole)
      VP:   3.32E-013 mm Hg (source: MPBPVP)
      WS:   3.23 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -16.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.743
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0140
   Biowin2 (Non-Linear Model)     :   0.9549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2388  (months      )
   Biowin4 (Primary Survey Model) :   3.4370  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4847
   Biowin6 (MITI Non-Linear Model):   0.1547
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0533
 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):  6.91E-009 Pa (5.18E-011 mm Hg)
  Log Koa (Koawin est  ): 20.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  434 
       Octanol/air (Koa) model:  1.36E+008 
   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 = 288.1870 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.723 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    :  1.615E+004  L/kg (MCI method)
      Log Koc:  4.208       (MCI method)
      Koc    :  1.689E+004  L/kg (Kow method)
      Log Koc:  4.228       (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 = 2.056 (BCF = 113.7 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.0989 days (HL = 0.07964 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.535 (BCF = 34.28)
   Log BAF Arnot-Gobas method (upper trophic) = 1.535 (BAF = 34.28)
       log Kow used: 4.51 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.685E+014  hours   (3.202E+013 days)
    Half-Life from Model Lake : 8.384E+015  hours   (3.493E+014 days)
 
 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       1.61e-007       0.633        1000       
   Water     7.45            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  9.18            1.3e+004     0          
     Persistence Time: 3.15e+003 hr