CAS Number: 20056-21-7
SMILES : CC1C(C(C(C(O1)OCC2C(C(C(C(O2)Oc3cc(c4c(c3)OC(=CC4(=O))c5cc(c(cc5)OC6C
         (C(C(C(O6)CO)O)O)O)O)O)O)O)O)O)O)O
CHEM   : 
MOL FOR: C33 H40 O20 
MOL WT : 756.67
------------------------------ 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) =  -4.41
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  1094.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-036  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.09E-034  (Modified Grain method)
    Subcooled liquid VP: 1.57E-032 mm Hg (25 deg C, Mod-Grain method)
                       : 2.1E-030 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3.259e+005
       log Kow used: -4.41 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.24E-040  atm-m3/mole  (2.27E-035 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:  3.055E-036 atm-m3/mole  (3.095E-031 Pa-m3/mole)
      VP:   1E-030 mm Hg (source: MPBPVP)
      WS:   3.26E+005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.41  (KowWin est)
  Log Kaw used:  -38.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  33.628
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2194
   Biowin2 (Non-Linear Model)     :   0.1028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0080  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3001  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2434
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4518
 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):  2.09E-030 Pa (1.57E-032 mm Hg)
  Log Koa (Koawin est  ): 33.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E+024 
       Octanol/air (Koa) model:  1.04E+021 
   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 = 412.3079 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.678 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 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    :  7.486E+004  L/kg (MCI method)
      Log Koc:  4.874       (MCI method)
      Koc    :  0.008743  L/kg (Kow method)
      Log Koc:  -2.058      (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) = -5.2734 days (HL = 5.328e-006 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
   Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
       log Kow used: -4.41 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.24E-040 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.19E+036  hours   (2.996E+035 days)
    Half-Life from Model Lake : 7.843E+037  hours   (3.268E+036 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.59e-007       0.503        1000       
   Water     11              360          1000       
   Soil      67              720          1000       
   Sediment  22              3.24e+003    0          
     Persistence Time: 982 hr