CAS Number: 66-76-2
SMILES : O=C1Oc2ccccc2C(O)=C1CC3=C(O)c4ccccc4OC3(=O)
CHEM   : 2H-1-Benzopyran-2-one, 3,3'-methylenebis 4-hydroxy-
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) =  1.92
    Log Kow (Exper. database match) =  2.07
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  605.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-017  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.58E-015  (Modified Grain method)
    MP  (exp database):  290 deg C
    Subcooled liquid VP: 2.36E-014 mm Hg (25 deg C, Mod-Grain method)
                       : 3.14E-012 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  127.8
       log Kow used: 2.07 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.217 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
       Vinyl/Allyl Alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.36E-013  atm-m3/mole  (1.37E-008 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:  9.314E-020 atm-m3/mole  (9.437E-015 Pa-m3/mole)
      VP:   2.69E-017 mm Hg (source: MPBPVP)
      WS:   128 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (exp database)
  Log Kaw used:  -11.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.325
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2533
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0563  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0794  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8365
   Biowin6 (MITI Non-Linear Model):   0.7518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7079
 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):  3.15E-012 Pa (2.36E-014 mm Hg)
  Log Koa (Koawin est  ): 13.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E+005 
       Octanol/air (Koa) model:  5.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.9952 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.565 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.007 Hrs
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      0.998 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  45.31  L/kg (MCI method)
      Log Koc:  1.656       (MCI method)
      Koc    :  13.06  L/kg (Kow method)
      Log Koc:  1.116       (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 = 1.033 (BCF = 10.78 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.1126 days (HL = 0.07716 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.917 (BCF = 8.265)
   Log BAF Arnot-Gobas method (upper trophic) = 0.917 (BAF = 8.265)
       log Kow used: 2.07 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.895E+009  hours   (3.289E+008 days)
    Half-Life from Model Lake : 8.612E+010  hours   (3.589E+009 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.081           0.762        1000       
   Water     30.6            360          1000       
   Soil      69.2            720          1000       
   Sediment  0.113           3.24e+003    0          
     Persistence Time: 434 hr