CAS Num: 001260-17-9
SMILES : O=C(O)c(c(O)cc(c1C(=O)c(c2c(O)c(O)c3C(OC(C(O)C4O)CO)C4O)c3O)C2(=O))c1
         C
CHEM   : 2-Anthracenecarboxylic acid, 7- -D-glucopyranosyl-9,10-dihydro-3,5,6,
         8-tetrahydroxy-1-methyl-9,10-dioxo-
MOL FOR: C22 H20 O13 
MOL WT : 492.40
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  835.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-024  (Modified Grain method)
    VP (Pa, 25 deg C) :  5.07E-022  (Modified Grain method)
    MP  (exp database):  136 dec deg C
    Subcooled liquid VP: 4.98E-023 mm Hg (25 deg C, Mod-Grain method)
                       : 6.63E-021 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  34.95
       log Kow used: 0.97 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1300 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  1300 mg/L (25 deg C)
        Exper. Ref:  DEHN,WM (1917)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65215 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Salicylic Acid-acid
       Quinone/Hydroquinone-acid
       Phenols, Poly -acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.57E-032  atm-m3/mole  (6.66E-027 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:  7.044E-026 atm-m3/mole  (7.138E-021 Pa-m3/mole)
      VP:   3.8E-024 mm Hg (source: MPBPVP)
      WS:   35 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -29.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5091
   Biowin2 (Non-Linear Model)     :   0.9419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9358  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9018
   Biowin6 (MITI Non-Linear Model):   0.2473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6642
 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):  6.64E-021 Pa (4.98E-023 mm Hg)
  Log Koa (Koawin est  ): 30.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52E+014 
       Octanol/air (Koa) model:  8.53E+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 = 262.7784 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.306 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  437.8  L/kg (MCI method)
      Log Koc:  2.641       (MCI method)
      Koc    :  22.18  L/kg (Kow method)
      Log Koc:  1.346       (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 v3.00):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -6.2083 days (HL = 6.19e-007 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.026 (BCF = 1.062)
   Log BAF Arnot-Gobas method (upper trophic) = 0.026 (BAF = 1.062)
       log Kow used: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.977E+028  hours   (8.239E+026 days)
    Half-Life from Model Lake : 2.157E+029  hours   (8.988E+027 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.68e-010       0.977        1000       
   Water     16.8            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.296           3.24e+003    0          
     Persistence Time: 775 hr