CAS Number: 77-09-8
SMILES : O=C(OC(c1cccc2)(c(ccc(O)c3)c3)c(ccc(O)c4)c4)c12
CHEM   : 1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxyphenyl)-
MOL FOR: C20 H14 O4 
MOL WT : 318.33
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  3.06
    Log Kow (Exper. database match) =  2.41
       Exper. Ref:  HANSCH,C ET AL. (1995); pH 7.4
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  512.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.28E-013  (Modified Grain method)
    VP (Pa, 25 deg C) :  8.37E-011  (Modified Grain method)
    MP  (exp database):  262.5 deg C
    Subcooled liquid VP: 2.5E-010 mm Hg (25 deg C, Mod-Grain method)
                       : 3.33E-008 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  318.6
       log Kow used: 2.41 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  400 mg/L ( deg C)
        Exper. Ref:  YALKOWSKY,SH & HE,Y (2003)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.941 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.98E-016  atm-m3/mole  (9.10E-011 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:  8.256E-016 atm-m3/mole  (8.366E-011 Pa-m3/mole)
      VP:   6.28E-013 mm Hg (source: MPBPVP)
      WS:   319 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (exp database)
  Log Kaw used:  -13.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.845
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8179
   Biowin2 (Non-Linear Model)     :   0.9347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5365  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5434  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4035
   Biowin6 (MITI Non-Linear Model):   0.1977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3100
 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):  3.33E-008 Pa (2.5E-010 mm Hg)
  Log Koa (Koawin est  ): 15.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90 
       Octanol/air (Koa) model:  1.72E+003 
   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 =  84.1591 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.525 Hrs
   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    :  1.45E+005  L/kg (MCI method)
      Log Koc:  5.161       (MCI method)
      Koc    :  335.9  L/kg (Kow method)
      Log Koc:  2.526       (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 = 1.257 (BCF = 18.08 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.2062 days (HL = 0.0622 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.086 (BCF = 12.18)
   Log BAF Arnot-Gobas method (upper trophic) = 1.086 (BAF = 12.18)
       log Kow used: 2.41 (expkow database)
 
 Volatilization from Water:
    Henry LC:  8.98E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.163E+012  hours   (4.847E+010 days)
    Half-Life from Model Lake : 1.269E+013  hours   (5.288E+011 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       7.59e-005       3.05         1000       
   Water     5.16            900          1000       
   Soil      58.2            1.8e+003     1000       
   Sediment  36.6            8.1e+003     0          
     Persistence Time: 2.82e+003 hr