CAS Number: 119170-52-4
SMILES : CC1=Cc2c(c(c3c(c2)cccc3OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)
         C(=O)O1
CHEM   : 
MOL FOR: C26 H30 O14 
MOL WT : 566.52
------------------------------ 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):  872.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-028  (Modified Grain method)
    VP (Pa, 25 deg C) :  6.12E-026  (Modified Grain method)
    Subcooled liquid VP: 2.35E-024 mm Hg (25 deg C, Mod-Grain method)
                       : 3.14E-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):  4275
       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:
       Esters
       Phenols
       Vinyl/Allyl Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   9.23E-027  atm-m3/mole  (9.35E-022 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:  8.003E-032 atm-m3/mole  (8.110E-027 Pa-m3/mole)
      VP:   4.59E-028 mm Hg (source: MPBPVP)
      WS:   4.28E+003 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:  -24.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.693
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9688
   Biowin2 (Non-Linear Model)     :   0.4346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1795  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2531  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0251
   Biowin6 (MITI Non-Linear Model):   0.0589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3359
 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):  3.13E-022 Pa (2.35E-024 mm Hg)
  Log Koa (Koawin est  ): 23.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E+015 
       Octanol/air (Koa) model:  1.21E+011 
   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 = 347.4632 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.164 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  1536  L/kg (MCI method)
      Log Koc:  3.187       (MCI method)
      Koc    :  0.3835  L/kg (Kow method)
      Log Koc:  -0.416      (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) = -3.9193 days (HL = 0.0001204 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:  9.23E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.51E+023  hours   (6.291E+021 days)
    Half-Life from Model Lake : 1.647E+024  hours   (6.863E+022 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       0.0418          0.541        1000       
   Water     22.5            360          1000       
   Soil      76.3            720          1000       
   Sediment  1.16            3.24e+003    0          
     Persistence Time: 517 hr