CAS Num: 000087-41-2
SMILES : O=C(OCc1cccc2)c12
CHEM   : 1(3H)-Isobenzofuranone
MOL FOR: C8 H6 O2 
MOL WT : 134.14
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.71
    Log Kow (Exper. database match) =  0.80
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  271.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00111  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.148  (Modified Grain method)
    MP  (exp database):  75 deg C
    BP  (exp database):  290 deg C
    VP  (exp database):  2.00E-03 mm Hg (2.67E-001 Pa) at 25 deg C
    Subcooled liquid VP: 0.00625 mm Hg (25 deg C, exp database VP )
                       : 0.833 Pa  (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.836e+004
       log Kow used: 0.80 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2104.5 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.27E-005  atm-m3/mole  (1.29E+000 Pa-m3/mole)
   Group Method:   1.07E-006  atm-m3/mole  (1.08E-001 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  1.067E-008 atm-m3/mole  (1.081E-003 Pa-m3/mole)
      VP:   0.00111 mm Hg (source: MPBPVP)
      WS:   1.84E+004 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (exp database)
  Log Kaw used:  -3.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8579
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0430  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8832  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6340
   Biowin6 (MITI Non-Linear Model):   0.8108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6189
 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):  0.833 Pa (0.00625 mm Hg)
  Log Koa (Koawin est  ): 4.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.6E-006 
       Octanol/air (Koa) model:  2.99E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00013 
       Mackay model           :  0.000288 
       Octanol/air (Koa) model:  2.39E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5227 E-12 cm3/molecule-sec
      Half-Life =     4.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.880 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000209 (Junge-Pankow, Mackay avg)
      2.39E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  70.02  L/kg (MCI method)
      Log Koc:  1.845       (MCI method)
      Koc    :  20.05  L/kg (Kow method)
      Log Koc:  1.302       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.5969 days (HL = 0.0253 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.087 (BCF = 1.222)
   Log BAF Arnot-Gobas method (upper trophic) = 0.087 (BAF = 1.222)
       log Kow used: 0.80 (expkow database)

 Volatilization from Water:
    Henry LC:  1.07E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      634.9  hours   (26.45 days)
    Half-Life from Model Lake :       7024  hours   (292.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.58            102          1000       
   Water     27.3            360          1000       
   Soil      69              720          1000       
   Sediment  0.128           3.24e+003    0          
     Persistence Time: 485 hr