CAS Number: 852997-28-5
SMILES : CCC1=C(C(=O)C=CO1)OC(=O)C(C)C
CHEM   : 
MOL FOR: C11 H14 O4 
MOL WT : 210.23
------------------------------ 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) =  2.19
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  301.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000531  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0708  (Modified Grain method)
    Subcooled liquid VP: 0.00184 mm Hg (25 deg C, Mod-Grain method)
                       : 0.245 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  525.1
       log Kow used: 2.19 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11088 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.65E-006  atm-m3/mole  (1.68E-001 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:  2.797E-007 atm-m3/mole  (2.834E-002 Pa-m3/mole)
      VP:   0.000531 mm Hg (source: MPBPVP)
      WS:   525 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -4.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.361
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4811
   Biowin2 (Non-Linear Model)     :   0.5549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8436  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7414  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5620
   Biowin6 (MITI Non-Linear Model):   0.5185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1668
 Ready Biodegradability Prediction:   YES
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.245 Pa (0.00184 mm Hg)
  Log Koa (Koawin est  ): 6.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-005 
       Octanol/air (Koa) model:  5.64E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000441 
       Mackay model           :  0.000977 
       Octanol/air (Koa) model:  4.51E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8172 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.477 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.000709 (Junge-Pankow, Mackay avg)
      4.51E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  10  L/kg (MCI method)
      Log Koc:  1.000       (MCI method)
      Koc    :  149.9  L/kg (Kow method)
      Log Koc:  2.176       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  5.670E-002  L/mol-sec
  Kb Half-Life at pH 8:     141.476  days   
  Kb Half-Life at pH 7:       3.873  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 1.110 (BCF = 12.89 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.6018 days (HL = 0.02502 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.744 (BCF = 5.548)
   Log BAF Arnot-Gobas method (upper trophic) = 0.744 (BAF = 5.548)
       log Kow used: 2.19 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.65E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        516  hours   (21.5 days)
    Half-Life from Model Lake :       5750  hours   (239.6 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.36  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.522           4.01         1000       
   Water     40              360          1000       
   Soil      59.4            720          1000       
   Sediment  0.0901          3.24e+003    0          
     Persistence Time: 371 hr