CAS Number: 94087-84-0
SMILES : CCC=CCCOC(=O)C1CCCC1(=O)
CHEM   : [(Z)-hex-3-enyl] 2-oxocyclopentane-1-carboxylate
MOL FOR: C12 H18 O3 
MOL WT : 210.28
------------------------------ 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) =  2.34
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  303.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000667  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.089  (Modified Grain method)
    Subcooled liquid VP: 0.00161 mm Hg (25 deg C, Mod-Grain method)
                       : 0.215 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  386.9
       log Kow used: 2.34 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1051.6 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.32E-007  atm-m3/mole  (3.37E-002 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:  4.770E-007 atm-m3/mole  (4.833E-002 Pa-m3/mole)
      VP:   0.000667 mm Hg (source: MPBPVP)
      WS:   387 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -4.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.207
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9369
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1506  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0202  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7807
   Biowin6 (MITI Non-Linear Model):   0.8429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1709
 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):  0.215 Pa (0.00161 mm Hg)
  Log Koa (Koawin est  ): 7.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-005 
       Octanol/air (Koa) model:  3.95E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000505 
       Mackay model           :  0.00112 
       Octanol/air (Koa) model:  0.000316 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.1296 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  74.7296 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.912 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.718 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):
      0.000811 (Junge-Pankow, Mackay avg)
      0.000316 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  90.14  L/kg (MCI method)
      Log Koc:  1.955       (MCI method)
      Koc    :  223.6  L/kg (Kow method)
      Log Koc:  2.349       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.277E-003  L/mol-sec
  Kb Half-Life at pH 8:      17.203  years  
  Kb Half-Life at pH 7:     172.025  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 1.213 (BCF = 16.31 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.4461 days (HL = 0.0358 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.912 (BCF = 8.168)
   Log BAF Arnot-Gobas method (upper trophic) = 0.912 (BAF = 8.168)
       log Kow used: 2.34 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.32E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2559  hours   (106.6 days)
    Half-Life from Model Lake : 2.804E+004  hours   (1168 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.61  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.147           1.36         1000       
   Water     28.5            360          1000       
   Soil      71.2            720          1000       
   Sediment  0.156           3.24e+003    0          
     Persistence Time: 439 hr