CAS Number: 94135-08-7
SMILES : CC(=O)CCc1ccc(OC(=O)c2ccccc2)cc1
CHEM   : [4-(3-oxobutyl)phenyl] benzoate 
MOL FOR: C17 H16 O3 
MOL WT : 268.31
------------------------------ 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) =  3.02
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  377.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-006  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.000377  (Modified Grain method)
    Subcooled liquid VP: 2.91E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00388 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  49.64
       log Kow used: 3.02 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.955 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.26E-008  atm-m3/mole  (1.28E-003 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:  2.013E-008 atm-m3/mole  (2.039E-003 Pa-m3/mole)
      VP:   2.83E-006 mm Hg (source: MPBPVP)
      WS:   49.6 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -6.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.308
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9836
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6711  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6037  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4435
   Biowin6 (MITI Non-Linear Model):   0.3693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2000
 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):  0.00388 Pa (2.91E-005 mm Hg)
  Log Koa (Koawin est  ): 9.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000773 
       Octanol/air (Koa) model:  0.000499 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0272 
       Mackay model           :  0.0583 
       Octanol/air (Koa) model:  0.0384 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9424 E-12 cm3/molecule-sec
      Half-Life =     1.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.909 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.0427 (Junge-Pankow, Mackay avg)
      0.0384 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1597  L/kg (MCI method)
      Log Koc:  3.203       (MCI method)
      Koc    :  531.6  L/kg (Kow method)
      Log Koc:  2.726       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.336E-001  L/mol-sec
  Kb Half-Life at pH 8:      24.048  days   
  Kb Half-Life at pH 7:     240.482  days   
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 1.657 (BCF = 45.38 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.1892 days (HL = 0.06468 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.331 (BCF = 21.44)
   Log BAF Arnot-Gobas method (upper trophic) = 1.331 (BAF = 21.44)
       log Kow used: 3.02 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.612E+004  hours   (3171 days)
    Half-Life from Model Lake : 8.305E+005  hours   (3.46E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.0843          25.8         1000       
   Water     12.1            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  1.09            8.1e+003     0          
     Persistence Time: 1.72e+003 hr