CAS Number: 22073-85-4
SMILES : CCCC(=O)C1=C(C=C(OC1(=O))C)O
CHEM   : 
MOL FOR: C10 H12 O4 
MOL WT : 196.20
------------------------------ 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) =  -0.32
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  370.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-007  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.97E-005  (Modified Grain method)
    Subcooled liquid VP: 1.34E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.000178 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  8.642e+004
       log Kow used: -0.32 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1129.9 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols
       Vinyl/Allyl Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.04E-010  atm-m3/mole  (1.06E-005 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:  4.421E-013 atm-m3/mole  (4.480E-008 Pa-m3/mole)
      VP:   1.48E-007 mm Hg (source: MPBPVP)
      WS:   8.64E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.32  (KowWin est)
  Log Kaw used:  -8.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.051
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9939
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0433  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9009  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8569
   Biowin6 (MITI Non-Linear Model):   0.8881
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5681
 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):  0.000179 Pa (1.34E-006 mm Hg)
  Log Koa (Koawin est  ): 8.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0168 
       Octanol/air (Koa) model:  2.76E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.378 
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  0.0022 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.7225 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.355 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.475 (Junge-Pankow, Mackay avg)
      0.0022 (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    :  2.929  L/kg (Kow method)
      Log Koc:  0.467       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.5043 days (HL = 0.003131 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.9022)
   Log BAF Arnot-Gobas method (upper trophic) = -0.045 (BAF = 0.9022)
       log Kow used: -0.32 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.886E+006  hours   (3.286E+005 days)
    Half-Life from Model Lake : 8.602E+007  hours   (3.584E+006 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00365         1.78         1000       
   Water     30.7            360          1000       
   Soil      69.2            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 633 hr