CAS Number: 54952-43-1
SMILES : CC(=CCC(C1=CC(=O)c2c(ccc(c2C1(=O))O)O)O)C
CHEM   : 
MOL FOR: C16 H16 O5 
MOL WT : 288.30
------------------------------ 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) =  3.56
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  477.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-011  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.59E-009  (Modified Grain method)
    Subcooled liquid VP: 8.9E-010 mm Hg (25 deg C, Mod-Grain method)
                       : 1.19E-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):  160.9
       log Kow used: 3.56 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32364 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Quinone/Hydroquinone
       Vinyl/Allyl Alcohols
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.29E-015  atm-m3/mole  (8.40E-010 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:  2.829E-014 atm-m3/mole  (2.867E-009 Pa-m3/mole)
      VP:   1.2E-011 mm Hg (source: MPBPVP)
      WS:   161 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -12.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.030
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0143
   Biowin2 (Non-Linear Model)     :   0.7199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7898  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4079
   Biowin6 (MITI Non-Linear Model):   0.1849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2904
 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):  1.19E-007 Pa (8.9E-010 mm Hg)
  Log Koa (Koawin est  ): 16.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.3 
       Octanol/air (Koa) model:  2.63E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.5535 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.101 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.389 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.999 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1781  L/kg (MCI method)
      Log Koc:  3.251       (MCI method)
      Koc    :  5203  L/kg (Kow method)
      Log Koc:  3.716       (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 = 1.175 (BCF = 14.97 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.4259 days (HL = 0.0375 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.201 (BCF = 15.89)
   Log BAF Arnot-Gobas method (upper trophic) = 1.201 (BAF = 15.89)
       log Kow used: 3.56 (estimated)
 
 Volatilization from Water:
    Henry LC:  8.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.199E+011  hours   (4.997E+009 days)
    Half-Life from Model Lake : 1.308E+012  hours   (5.451E+010 days)
 
 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.00019         0.486        1000       
   Water     16              360          1000       
   Soil      83              720          1000       
   Sediment  0.946           3.24e+003    0          
     Persistence Time: 785 hr