CAS Number: 173429-81-7
SMILES : CC1(C=Cc2c(O1)c(c(c3c2N(c4c(C3(=O))ccc(c4OC)O)C)O)C5C(Oc6cc(c7c(c56)N
         (c8c(C7(=O))ccc(c8OC)O)C)O)C(C)(C)O)C
CHEM   : 
MOL FOR: C40 H38 N2 O11 
MOL WT : 722.75
------------------------------ 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) =  3.47
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  938.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-028  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.05E-026  (Modified Grain method)
    Subcooled liquid VP: 1.17E-024 mm Hg (25 deg C, Mod-Grain method)
                       : 1.57E-022 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.002082
       log Kow used: 3.47 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2275e-007 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Ethers
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.29E-034  atm-m3/mole  (8.40E-029 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:  1.046E-025 atm-m3/mole  (1.060E-020 Pa-m3/mole)
      VP:   2.29E-028 mm Hg (source: MPBPVP)
      WS:   0.00208 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -31.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  34.940
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6843
   Biowin2 (Non-Linear Model)     :   0.0548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5414  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2764  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1397
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0336
 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):  1.56E-022 Pa (1.17E-024 mm Hg)
  Log Koa (Koawin est  ): 34.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E+016 
       Octanol/air (Koa) model:  2.14E+022 
   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 = 300.2013 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.653 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  6.362E+006  L/kg (MCI method)
      Log Koc:  6.804       (MCI method)
      Koc    :  3286  L/kg (Kow method)
      Log Koc:  3.517       (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 = 1.373 (BCF = 23.58 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -5.3255 days (HL = 4.726e-006 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.815 (BCF = 6.526)
   Log BAF Arnot-Gobas method (upper trophic) = 0.815 (BAF = 6.526)
       log Kow used: 3.47 (estimated)
 
 Volatilization from Water:
    Henry LC:  8.29E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.899E+030  hours   (7.911E+028 days)
    Half-Life from Model Lake : 2.071E+031  hours   (8.63E+029 days)
 
 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       1.82e-009       0.803        1000       
   Water     0.596           4.32e+003    1000       
   Soil      52.7            8.64e+003    1000       
   Sediment  46.7            3.89e+004    0          
     Persistence Time: 1.5e+004 hr