CAS Number: 10065-28-8
SMILES : C1C2C(c3cc4c(cc3O1)OCO4)C(=O)c5c(O2)cc6c(c5)cco6
CHEM   : 
MOL FOR: C19 H12 O6 
MOL WT : 336.30
------------------------------ 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) =  3.44
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  480.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-009  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.49E-007  (Modified Grain method)
    Subcooled liquid VP: 8.58E-008 mm Hg (25 deg C, Mod-Grain method)
                       : 1.14E-005 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  8.696
       log Kow used: 3.44 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13673 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Benzodioxoles 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.10E-014  atm-m3/mole  (6.18E-009 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:  5.648E-011 atm-m3/mole  (5.723E-006 Pa-m3/mole)
      VP:   1.11E-009 mm Hg (source: MPBPVP)
      WS:   8.7 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -11.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.043
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1766
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1262  (months      )
   Biowin4 (Primary Survey Model) :   3.5803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7017
   Biowin6 (MITI Non-Linear Model):   0.5666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3017
 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):  1.14E-005 Pa (8.58E-008 mm Hg)
  Log Koa (Koawin est  ): 15.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.262 
       Octanol/air (Koa) model:  271 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 339.1662 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.706 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.93 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  3.251E+004  L/kg (MCI method)
      Log Koc:  4.512       (MCI method)
      Koc    :  1366  L/kg (Kow method)
      Log Koc:  3.135       (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 = 1.350 (BCF = 22.36 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.3649 days (HL = 0.4316 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.046 (BCF = 111.2)
   Log BAF Arnot-Gobas method (upper trophic) = 2.046 (BAF = 111.2)
       log Kow used: 3.44 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.76E+010  hours   (7.334E+008 days)
    Half-Life from Model Lake :  1.92E+011  hours   (8.001E+009 days)
 
 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       3.67e-006       0.757        1000       
   Water     6.53            1.44e+003    1000       
   Soil      77.5            2.88e+003    1000       
   Sediment  16              1.3e+004     0          
     Persistence Time: 3.39e+003 hr