CAS Number: 85554-70-7
SMILES : CCC=CCCOC(=O)CCC(=O)(C)
CHEM   : [(Z)-hex-3-enyl] 4-oxopentanoate
MOL FOR: C11 H18 O3 
MOL WT : 198.26
------------------------------ 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) =  2.04
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  269.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0079  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.05  (Modified Grain method)
    Subcooled liquid VP: 0.00984 mm Hg (25 deg C, Mod-Grain method)
                       : 1.31 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  813
       log Kow used: 2.04 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1324.5 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.68E-007  atm-m3/mole  (5.76E-002 Pa-m3/mole)
   Group Method:   3.08E-008  atm-m3/mole  (3.12E-003 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  2.535E-006 atm-m3/mole  (2.568E-001 Pa-m3/mole)
      VP:   0.0079 mm Hg (source: MPBPVP)
      WS:   813 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -4.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.674
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9426
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1771  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0375  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8441
   Biowin6 (MITI Non-Linear Model):   0.9109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1221
 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):  1.31 Pa (0.00984 mm Hg)
  Log Koa (Koawin est  ): 6.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E-006 
       Octanol/air (Koa) model:  1.16E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.26E-005 
       Mackay model           :  0.000183 
       Octanol/air (Koa) model:  9.27E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.5810 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  70.1810 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.051 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.829 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):
      0.000133 (Junge-Pankow, Mackay avg)
      9.27E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  44.43  L/kg (MCI method)
      Log Koc:  1.648       (MCI method)
      Koc    :  152.6  L/kg (Kow method)
      Log Koc:  2.183       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.478E-002  L/mol-sec
  Kb Half-Life at pH 8:     230.665  days   
  Kb Half-Life at pH 7:       6.315  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 1.011 (BCF = 10.26 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.5170 days (HL = 0.03041 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.714 (BCF = 5.181)
   Log BAF Arnot-Gobas method (upper trophic) = 0.714 (BAF = 5.181)
       log Kow used: 2.04 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.08E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.677E+004  hours   (1115 days)
    Half-Life from Model Lake : 2.921E+005  hours   (1.217E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.124           1.4          1000       
   Water     29.5            360          1000       
   Soil      70.3            720          1000       
   Sediment  0.108           3.24e+003    0          
     Persistence Time: 461 hr