CAS Number: 31701-93-6
SMILES : C1C(C(Oc2cc(cc(c21)O)O)C3=CC(=O)C(=C4C(=C3)C(=CC(=C4O)O)C5C(Cc6c(cc(c
         c6O5)O)O)O)O)O
CHEM   : 
MOL FOR: C29 H24 O12 
MOL WT : 564.51
------------------------------ EPI SUMMARY (v4.11) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  0.49
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  920.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.06E-030  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.07E-027  (Modified Grain method)
    Subcooled liquid VP: 4.13E-026 mm Hg (25 deg C, Mod-Grain method)
                       : 5.5E-024 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  399.5
       log Kow used: 0.49 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.089859 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 :   2.18E-030  atm-m3/mole  (2.21E-025 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:  1.499E-032 atm-m3/mole  (1.518E-027 Pa-m3/mole)
      VP:   8.06E-030 mm Hg (source: MPBPVP)
      WS:   400 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -28.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.540
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   2.1157
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6886  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8343  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5934
   Biowin6 (MITI Non-Linear Model):   0.0288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0989
 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):  5.51E-024 Pa (4.13E-026 mm Hg)
  Log Koa (Koawin est  ): 28.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E+017 
       Octanol/air (Koa) model:  8.51E+015 
   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 = 456.9775 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.852 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.212500 E-17 cm3/molecule-sec
      Half-Life =     0.159 Days (at 7E11 mol/cm3)
      Half-Life =      3.813 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    :  1.64E+005  L/kg (MCI method)
      Log Koc:  5.215       (MCI method)
      Koc    :  22.29  L/kg (Kow method)
      Log Koc:  1.348       (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) = -3.4695 days (HL = 0.0003393 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.022 (BCF = 0.9513)
   Log BAF Arnot-Gobas method (upper trophic) = -0.022 (BAF = 0.9513)
       log Kow used: 0.49 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.18E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.381E+026  hours   (2.659E+025 days)
    Half-Life from Model Lake : 6.961E+027  hours   (2.9E+026 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000662        0.49         1000       
   Water     4.96            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  39              8.1e+003     0          
     Persistence Time: 2.82e+003 hr