CAS Number: 35897-95-1
SMILES : CC(=O)C=Cc1c(cc2c(c1)C=CC(=O)O2)OC
CHEM   : 
MOL FOR: C14 H12 O4 
MOL WT : 244.25
------------------------------ 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) =  1.64
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  394.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.71E-007  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.000116  (Modified Grain method)
    Subcooled liquid VP: 1.13E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00151 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1015
       log Kow used: 1.64 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.781 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.93E-011  atm-m3/mole  (9.05E-006 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:  2.758E-010 atm-m3/mole  (2.794E-005 Pa-m3/mole)
      VP:   8.71E-007 mm Hg (source: MPBPVP)
      WS:   1.02E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -8.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.078
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9442
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7190  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7792  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6842
   Biowin6 (MITI Non-Linear Model):   0.6154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1500
 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):  0.00151 Pa (1.13E-005 mm Hg)
  Log Koa (Koawin est  ): 10.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  0.00294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0671 
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  0.19 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.5745 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  89.4145 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.554 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.435 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.935000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     7.770000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     5.573 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.540 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      0.102 (Junge-Pankow, Mackay avg)
      0.19 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  94.65  L/kg (MCI method)
      Log Koc:  1.976       (MCI method)
      Koc    :  104.3  L/kg (Kow method)
      Log Koc:  2.018       (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 = 0.748 (BCF = 5.596 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.1817 days (HL = 0.06581 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.591 (BCF = 3.903)
   Log BAF Arnot-Gobas method (upper trophic) = 0.591 (BAF = 3.903)
       log Kow used: 1.64 (estimated)
 
 Volatilization from Water:
    Henry LC:  8.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.025E+007  hours   (4.269E+005 days)
    Half-Life from Model Lake : 1.118E+008  hours   (4.658E+006 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.000821        2            1000       
   Water     17.6            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.58e+003 hr