CAS Number: 117-39-5
SMILES : Oc1cc(O)c2C(=O)C(O)=C(c3cc(O)c(O)cc3)Oc2c1
CHEM   : 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-
MOL FOR: C15 H10 O7 
MOL WT : 302.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
 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 v1.67 estimate) =  1.48
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  550.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-015  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.73E-013  (Modified Grain method)
    MP  (exp database):  316.5 deg C
    Subcooled liquid VP: 5.32E-012 mm Hg (25 deg C, Mod-Grain method)
                       : 7.09E-010 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2472
       log Kow used: 1.48 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  60 mg/L (16 deg C)
        Exper. Ref:  SEIDELL,A (1941)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  288.02 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.60E-021  atm-m3/mole  (6.68E-016 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:  4.488E-019 atm-m3/mole  (4.548E-014 Pa-m3/mole)
      VP:   2.79E-015 mm Hg (source: MPBPVP)
      WS:   2.47E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -18.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.049
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3644
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8361  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7548  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5851
   Biowin6 (MITI Non-Linear Model):   0.3811
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6007
 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):  7.09E-010 Pa (5.32E-012 mm Hg)
  Log Koa (Koawin est  ): 20.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23E+003 
       Octanol/air (Koa) model:  2.75E+007 
   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 = 239.2000 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 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    :  315.1  L/kg (MCI method)
      Log Koc:  2.498       (MCI method)
      Koc    :  178.3  L/kg (Kow method)
      Log Koc:  2.251       (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 = 0.058 (BCF = 1.142 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -3.0856 days (HL = 0.0008211 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.164 (BCF = 1.459)
   Log BAF Arnot-Gobas method (upper trophic) = 0.164 (BAF = 1.459)
       log Kow used: 1.48 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.6E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.542E+017  hours   (6.426E+015 days)
    Half-Life from Model Lake : 1.682E+018  hours   (7.01E+016 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       3.08e-007       0.761        1000       
   Water     17.1            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.232           3.24e+003    0          
     Persistence Time: 771 hr