CAS Number: 
SMILES : CCC=CCCOC(=O)C(=O)C
CHEM   : [(E)-hex-3-enyl] 2-oxopropanoate
MOL FOR: C9 H14 O3 
MOL WT : 170.21
------------------------------ EPI SUMMARY (v4.00) --------------------------
 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 v1.67 estimate) =  1.28
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  234.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0619  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  8.25  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4917
       log Kow used: 1.28 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1961.9 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.53E-006  atm-m3/mole  (2.56E-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:  2.819E-006 atm-m3/mole  (2.857E-001 Pa-m3/mole)
      VP:   0.0619 mm Hg (source: MPBPVP)
      WS:   4.92E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -3.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.265
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9491
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2616  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1002  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7109
   Biowin6 (MITI Non-Linear Model):   0.8088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4620
 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):  7.84 Pa (0.0588 mm Hg)
  Log Koa (Koawin est  ): 5.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-007 
       Octanol/air (Koa) model:  4.52E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-005 
       Mackay model           :  3.06E-005 
       Octanol/air (Koa) model:  3.61E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.5902 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  68.1902 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.118 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.882 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      2.22E-005 (Junge-Pankow, Mackay avg)
      3.61E-006 (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    :  14.95  L/kg (Kow method)
      Log Koc:  1.175       (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 v3.00):
   Log BCF from regression-based method = 0.514 (BCF = 3.265 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.5450 days (HL = 0.02851 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.278 (BCF = 1.898)
   Log BAF Arnot-Gobas method (upper trophic) = 0.278 (BAF = 1.898)
       log Kow used: 1.28 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.53E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      303.2  hours   (12.64 days)
    Half-Life from Model Lake :       3418  hours   (142.4 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.289           1.41         1000       
   Water     38.1            208          1000       
   Soil      61.5            416          1000       
   Sediment  0.0802          1.87e+003    0          
     Persistence Time: 243 hr