CAS Number: 53947-91-4
SMILES : CC(COC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)(C3Cc4c(O3)ccc5c4OC6COc7c
         c(c(cc7C6O5)OC)OC)O
CHEM   : 
MOL FOR: C33 H42 O17 
MOL WT : 710.69
------------------------------ 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) =  -0.73
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  904.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-029  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.19E-027  (Modified Grain method)
    Subcooled liquid VP: 1.61E-025 mm Hg (25 deg C, Mod-Grain method)
                       : 2.15E-023 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  125.8
       log Kow used: -0.73 (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:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.03E-033  atm-m3/mole  (6.11E-028 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:  2.334E-031 atm-m3/mole  (2.365E-026 Pa-m3/mole)
      VP:   3.14E-029 mm Hg (source: MPBPVP)
      WS:   126 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.73  (KowWin est)
  Log Kaw used:  -30.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.878
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6343
   Biowin2 (Non-Linear Model)     :   0.1480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9181  (months      )
   Biowin4 (Primary Survey Model) :   3.8009  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0534
   Biowin6 (MITI Non-Linear Model):   0.0300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8743
 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):  2.15E-023 Pa (1.61E-025 mm Hg)
  Log Koa (Koawin est  ): 29.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+017 
       Octanol/air (Koa) model:  1.85E+017 
   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 = 411.4302 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.718 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.759E+005  L/kg (MCI method)
      Log Koc:  5.575       (MCI method)
      Koc    :  0.2805  L/kg (Kow method)
      Log Koc:  -0.552      (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) = -4.0969 days (HL = 8e-005 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8966)
   Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8966)
       log Kow used: -0.73 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.03E-033 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.588E+029  hours   (1.079E+028 days)
    Half-Life from Model Lake : 2.824E+030  hours   (1.177E+029 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.78e-007       0.624        1000       
   Water     2.44            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  47              1.3e+004     0          
     Persistence Time: 5.2e+003 hr