CAS Number: 161017-00-1
SMILES : CC(=CCc1c2c(c(c3c1Oc4c5C(=O)CC(c5c(cc4C3(=O))C(=C)C)(C(=O)OC)O)O)C=CC
         (O2)(C)C)C
CHEM   : 
MOL FOR: C31 H30 O8 
MOL WT : 530.58
------------------------------ 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) =  7.44
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  676.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-019  (Modified Grain method)
    VP (Pa, 25 deg C) :  7.22E-017  (Modified Grain method)
    Subcooled liquid VP: 5.48E-016 mm Hg (25 deg C, Mod-Grain method)
                       : 7.31E-014 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.0001943
       log Kow used: 7.44 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019233 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
       Phenols
       Vinyl/Allyl Ethers
       Benzyl Alcohols
       Ketone alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.62E-016  atm-m3/mole  (6.70E-011 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:  1.944E-015 atm-m3/mole  (1.970E-010 Pa-m3/mole)
      VP:   5.41E-019 mm Hg (source: MPBPVP)
      WS:   0.000194 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.44  (KowWin est)
  Log Kaw used:  -13.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.008
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7492
   Biowin2 (Non-Linear Model)     :   0.7656
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5630  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0853  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3085
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1898
 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):  7.31E-014 Pa (5.48E-016 mm Hg)
  Log Koa (Koawin est  ): 21.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E+007 
       Octanol/air (Koa) model:  2.5E+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 = 399.1952 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.292 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    58.750000 E-17 cm3/molecule-sec
      Half-Life =     0.020 Days (at 7E11 mol/cm3)
      Half-Life =     28.089 Min
   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    :  2.79E+004  L/kg (MCI method)
      Log Koc:  4.446       (MCI method)
      Koc    :  1.504E+005  L/kg (Kow method)
      Log Koc:  5.177       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 3.326 (BCF = 2117 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.3607 days (HL = 0.004358 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.419 (BCF = 2.623)
   Log BAF Arnot-Gobas method (upper trophic) = 0.419 (BAF = 2.625)
       log Kow used: 7.44 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.037E+012  hours   (8.488E+010 days)
    Half-Life from Model Lake : 2.222E+013  hours   (9.26E+011 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00264         0.271        1000       
   Water     5.7             4.32e+003    1000       
   Soil      86.1            8.64e+003    1000       
   Sediment  8.2             3.89e+004    0          
     Persistence Time: 4.85e+003 hr