CAS Number: 89803-84-9
SMILES : CC1=CC(C(C(C1)c2ccc(cc2)O)C(=O)c3c(c(c(cc3)O)CC=C(C)C)O)c4c(ccc(c4O)C
         (=O)C=Cc5ccc(cc5)O)O
CHEM   : 
MOL FOR: C40 H38 O8 
MOL WT : 646.74
------------------------------ 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) =  10.23
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  881.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-025  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.3E-023  (Modified Grain method)
    Subcooled liquid VP: 8.85E-022 mm Hg (25 deg C, Mod-Grain method)
                       : 1.18E-019 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  5.475e-007
       log Kow used: 10.23 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7133e-006 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Ketones
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.93E-029  atm-m3/mole  (5.00E-024 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:  2.689E-019 atm-m3/mole  (2.725E-014 Pa-m3/mole)
      VP:   1.73E-025 mm Hg (source: MPBPVP)
      WS:   5.48E-007 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.23  (KowWin est)
  Log Kaw used:  -26.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  36.926
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3122
   Biowin2 (Non-Linear Model)     :   0.5254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8387  (months      )
   Biowin4 (Primary Survey Model) :   2.9028  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5095
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5064
 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):  1.18E-019 Pa (8.85E-022 mm Hg)
  Log Koa (Koawin est  ): 36.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E+013 
       Octanol/air (Koa) model:  2.07E+024 
   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 = 415.9443 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 418.6043 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   18.515 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   18.397 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    87.050003 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    88.099998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    18.957 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    18.731 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    :  4.714E+009  L/kg (MCI method)
      Log Koc:  9.673       (MCI method)
      Koc    :  9.46E+007  L/kg (Kow method)
      Log Koc:  7.976       (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 = 1.954 (BCF = 89.97 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.2497 days (HL = 0.05628 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.8995)
   Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.8996)
       log Kow used: 10.23 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.93E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.02E+025  hours   (1.258E+024 days)
    Half-Life from Model Lake : 3.295E+026  hours   (1.373E+025 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       3.45e-007       0.209        1000       
   Water     1.18            1.44e+003    1000       
   Soil      42.3            2.88e+003    1000       
   Sediment  56.5            1.3e+004     0          
     Persistence Time: 6.22e+003 hr