CAS Number: 27208-80-6
SMILES : O(c2cc(O)cc(C=Cc1ccc(O)cc1)c2)C3OC(C(O)C(O)C3O)CO
CHEM   : 
MOL FOR: C20 H22 O8 
MOL WT : 390.39
------------------------------ 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) =  1.07
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  617.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-018  (Modified Grain method)
    VP (Pa, 25 deg C) :  6.23E-016  (Modified Grain method)
    Subcooled liquid VP: 2.16E-015 mm Hg (25 deg C, Mod-Grain method)
                       : 2.87E-013 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1616
       log Kow used: 1.07 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.86E-025  atm-m3/mole  (2.90E-020 Pa-m3/mole)
   Group Method:   2.68E-033  atm-m3/mole  (2.72E-028 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:  1.488E-021 atm-m3/mole  (1.507E-016 Pa-m3/mole)
      VP:   4.68E-018 mm Hg (source: MPBPVP)
      WS:   1.62E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -22.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.002
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2128
   Biowin2 (Non-Linear Model)     :   0.9291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0223  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9491  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7020
   Biowin6 (MITI Non-Linear Model):   0.1353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8575
 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):  2.88E-013 Pa (2.16E-015 mm Hg)
  Log Koa (Koawin est  ): 24.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+007 
       Octanol/air (Koa) model:  2.47E+011 
   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 = 318.7158 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 326.3158 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.163 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   23.600 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    65.486 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1543  L/kg (MCI method)
      Log Koc:  3.188       (MCI method)
      Koc    :  9.842  L/kg (Kow method)
      Log Koc:  0.993       (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 = 0.120 (BCF = 1.318 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.1984 days (HL = 0.006333 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.059 (BCF = 1.145)
   Log BAF Arnot-Gobas method (upper trophic) = 0.059 (BAF = 1.145)
       log Kow used: 1.07 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.86E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.045E+021  hours   (1.685E+020 days)
    Half-Life from Model Lake : 4.413E+022  hours   (1.839E+021 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.8e-009        0.588        1000       
   Water     16.1            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.833           3.24e+003    0          
     Persistence Time: 786 hr