CAS Number: 531-40-8
SMILES : COc1c(OC(=O)C=Cc2ccccc2)cccc1
CHEM   : 
MOL FOR: C16 H14 O3 
MOL WT : 254.29
------------------------------ 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) =  3.65
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  358.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00163  (Modified Grain method)
    Subcooled liquid VP: 8.13E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0108 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  16.95
       log Kow used: 3.65 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4344 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   9.05E-008  atm-m3/mole  (9.17E-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:  2.408E-007 atm-m3/mole  (2.440E-002 Pa-m3/mole)
      VP:   1.22E-005 mm Hg (source: MPBPVP)
      WS:   16.9 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -5.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.082
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0607
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7413  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7918  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5814
   Biowin6 (MITI Non-Linear Model):   0.5278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3186
 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):  0.0108 Pa (8.13E-005 mm Hg)
  Log Koa (Koawin est  ): 9.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000277 
       Octanol/air (Koa) model:  0.000296 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0099 
       Mackay model           :  0.0217 
       Octanol/air (Koa) model:  0.0232 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.1978 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  40.8578 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.360 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.141 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      0.0158 (Junge-Pankow, Mackay avg)
      0.0232 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2936  L/kg (MCI method)
      Log Koc:  3.468       (MCI method)
      Koc    :  859.7  L/kg (Kow method)
      Log Koc:  2.934       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.224E-001  L/mol-sec
  Kb Half-Life at pH 8:      65.521  days   
  Kb Half-Life at pH 7:       1.794  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 2.078 (BCF = 119.8 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.5143 days (HL = 0.306 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.007 (BCF = 101.7)
   Log BAF Arnot-Gobas method (upper trophic) = 2.008 (BAF = 101.7)
       log Kow used: 3.65 (estimated)
 
 Volatilization from Water:
    Henry LC:  9.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.032E+004  hours   (429.9 days)
    Half-Life from Model Lake : 1.127E+005  hours   (4696 days)
 
 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.163           5.35         1000       
   Water     15.8            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  2.65            8.1e+003     0          
     Persistence Time: 1.21e+003 hr