CAS Number: 18262-45-8
SMILES : Cc1cc(c2c(c1)C(c3c(C2(=O))c(ccc3)O)C4C(C(C(C(O4)CO)O)O)O)O
CHEM   : 
MOL FOR: C21 H22 O8 
MOL WT : 402.40
------------------------------ EPI SUMMARY (v4.11) --------------------------
 Physical Property Inputs:
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
    Vapor Pressure (mm Hg) :   ------
    Water Solubility (mg/L):   ------
    Henry LC (atm-m3/mole) :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  2.01
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  647.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-019  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.05E-017  (Modified Grain method)
    Subcooled liquid VP: 2.08E-016 mm Hg (25 deg C, Mod-Grain method)
                       : 2.77E-014 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  16.77
       log Kow used: 2.01 (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:
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.13E-020  atm-m3/mole  (7.22E-015 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:  9.598E-021 atm-m3/mole  (9.725E-016 Pa-m3/mole)
      VP:   3.04E-019 mm Hg (source: MPBPVP)
      WS:   16.8 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -17.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.545
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1913
   Biowin2 (Non-Linear Model)     :   0.7016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8817  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6953  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5916
   Biowin6 (MITI Non-Linear Model):   0.0817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1724
 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):  2.77E-014 Pa (2.08E-016 mm Hg)
  Log Koa (Koawin est  ): 19.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+008 
       Octanol/air (Koa) model:  8.61E+006 
   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 = 274.0082 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.105 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    :  873.4  L/kg (MCI method)
      Log Koc:  2.941       (MCI method)
      Koc    :  44.95  L/kg (Kow method)
      Log Koc:  1.653       (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 = 0.152 (BCF = 1.421 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -3.2768 days (HL = 0.0005287 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.412 (BCF = 2.584)
   Log BAF Arnot-Gobas method (upper trophic) = 0.412 (BAF = 2.584)
       log Kow used: 2.01 (estimated)
 
 Volatilization from Water:
    Henry LC:  7.13E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.647E+016  hours   (6.863E+014 days)
    Half-Life from Model Lake : 1.797E+017  hours   (7.487E+015 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.00958         0.937        1000       
   Water     17.2            360          1000       
   Soil      82.3            720          1000       
   Sediment  0.541           3.24e+003    0          
     Persistence Time: 731 hr