CAS Number: 89200-00-0
SMILES : CC1=CC2C3C(C1)c4c(cc(cc4)O)OC3(Oc5c2c(cc(c5)c6cc7c(o6)cc(cc7)O)O)c8c(
         c(c(cc8)O)CC=C(C)C)O
CHEM   : 
MOL FOR: C39 H34 O8 
MOL WT : 630.70
------------------------------ 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) =  10.87
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  855.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-024  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.61E-022  (Modified Grain method)
    Subcooled liquid VP: 6.19E-021 mm Hg (25 deg C, Mod-Grain method)
                       : 8.26E-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):  1.988e-007
       log Kow used: 10.87 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.307e-007 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.62E-029  atm-m3/mole  (1.64E-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:  5.051E-018 atm-m3/mole  (5.118E-013 Pa-m3/mole)
      VP:   1.21E-024 mm Hg (source: MPBPVP)
      WS:   1.99E-007 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.87  (KowWin est)
  Log Kaw used:  -27.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  38.049
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2702
   Biowin2 (Non-Linear Model)     :   0.9569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5344  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9315  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3240
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5391
 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):  8.25E-019 Pa (6.19E-021 mm Hg)
  Log Koa (Koawin est  ): 38.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E+012 
       Octanol/air (Koa) model:  2.75E+025 
   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 = 535.1253 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.391 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 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    :  1E+010  L/kg (MCI method)
      Log Koc:  10.497      (MCI method)
      Koc    :  7.651E+007  L/kg (Kow method)
      Log Koc:  7.884       (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 = 2.004 (BCF = 100.9 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.6729 days (HL = 0.02124 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8937)
   Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8937)
       log Kow used: 10.87 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.62E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.076E+025  hours   (3.782E+024 days)
    Half-Life from Model Lake : 9.901E+026  hours   (4.126E+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       6.84e-009       0.192        1000       
   Water     0.66            4.32e+003    1000       
   Soil      53.6            8.64e+003    1000       
   Sediment  45.8            3.89e+004    0          
     Persistence Time: 1.47e+004 hr