CAS Number: 19697-86-0
SMILES : CC(=O)Oc1c(cc(cc1)C=CC(=O)CC(=O)C=Cc2cc(c(cc2)OC(=O)C)OC)OC
CHEM   : 
MOL FOR: C25 H24 O8 
MOL WT : 452.46
------------------------------ 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) =  3.95
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  533.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-011  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.65E-009  (Modified Grain method)
    Subcooled liquid VP: 3.83E-009 mm Hg (25 deg C, Mod-Grain method)
                       : 5.1E-007 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.6054
       log Kow used: 3.95 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13725 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Diketones
       Esters
       Vinyl/Allyl Ketones
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   9.42E-018  atm-m3/mole  (9.54E-013 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:  3.432E-011 atm-m3/mole  (3.477E-006 Pa-m3/mole)
      VP:   3.49E-011 mm Hg (source: MPBPVP)
      WS:   0.605 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -15.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.364
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1580
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3185  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7627  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8046
   Biowin6 (MITI Non-Linear Model):   0.5026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4069
 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):  5.11E-007 Pa (3.83E-009 mm Hg)
  Log Koa (Koawin est  ): 19.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87 
       Octanol/air (Koa) model:  5.68E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.4884 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 147.1685 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.962 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.872 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      0.997 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  379.5  L/kg (MCI method)
      Log Koc:  2.579       (MCI method)
      Koc    :  3033  L/kg (Kow method)
      Log Koc:  3.482       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  2.538E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.161  days   
  Kb Half-Life at pH 7:      31.612  days   
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 2.275 (BCF = 188.4 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.3597 days (HL = 0.04369 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.279 (BCF = 18.99)
   Log BAF Arnot-Gobas method (upper trophic) = 1.279 (BAF = 18.99)
       log Kow used: 3.95 (estimated)
 
 Volatilization from Water:
    Henry LC:  9.42E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.322E+014  hours   (5.509E+012 days)
    Half-Life from Model Lake : 1.442E+015  hours   (6.009E+013 days)
 
 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       2.4e-008        1.68         1000       
   Water     13              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.274           8.1e+003     0          
     Persistence Time: 1.77e+003 hr