CAS Num: 006066-49-5
SMILES : O=C(OC(c1cccc2)CCCC)c12
CHEM   : 1(3H)-Isobenzofuranone, 3-butyl-
MOL FOR: C12 H14 O2 
MOL WT : 190.24
------------------------------ 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) =  2.61
    Log Kow (Exper. database match) =  2.80
       Exper. Ref:  HANSCH,C ET AL. (1995)
    Log Kow (Exper. database match) =  2.80
       Exper. Ref:  POMONA (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  325.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000196  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0261  (Modified Grain method)
    Subcooled liquid VP: 0.000489 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0652 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  199.1
       log Kow used: 2.80 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.126 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.95E-005  atm-m3/mole  (4.00E+000 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:  2.464E-007 atm-m3/mole  (2.497E-002 Pa-m3/mole)
      VP:   0.000196 mm Hg (source: MPBPVP)
      WS:   199 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (exp database)
  Log Kaw used:  -2.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9396
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2173  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0713  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6617
   Biowin6 (MITI Non-Linear Model):   0.8221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3400
 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):  0.0652 Pa (0.000489 mm Hg)
  Log Koa (Koawin est  ): 5.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.6E-005 
       Octanol/air (Koa) model:  9.59E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00166 
       Mackay model           :  0.00367 
       Octanol/air (Koa) model:  7.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8026 E-12 cm3/molecule-sec
      Half-Life =     0.990 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.00266 (Junge-Pankow, Mackay avg)
      7.68E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  726.2  L/kg (MCI method)
      Log Koc:  2.861       (MCI method)
      Koc    :  256  L/kg (Kow method)
      Log Koc:  2.408       (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 = 1.514 (BCF = 32.69 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.9007 days (HL = 0.1257 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.453 (BCF = 28.38)
   Log BAF Arnot-Gobas method (upper trophic) = 1.453 (BAF = 28.38)
       log Kow used: 2.80 (expkow database)

 Volatilization from Water:
    Henry LC:  3.95E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      21.85  hours
    Half-Life from Model Lake :        354  hours   (14.75 days)

 Removal In Wastewater Treatment:
    Total removal:               6.29  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  percent
    Total to Air:                2.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.07            23.8         1000       
   Water     22.9            360          1000       
   Soil      74.4            720          1000       
   Sediment  0.616           3.24e+003    0          
     Persistence Time: 455 hr