CAS Number: 61759-64-6
SMILES : CC(=CCCC(=CCOC(=O)CC(=O)C)C)C
CHEM   : 3,7-dimethylocta-2,6-dienyl 3-oxobutanoate
MOL FOR: C14 H22 O3 
MOL WT : 238.33
------------------------------ 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) =  3.41
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  311.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000809  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.108  (Modified Grain method)
    Subcooled liquid VP: 0.00107 mm Hg (25 deg C, Mod-Grain method)
                       : 0.143 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  33.71
       log Kow used: 3.41 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  232.94 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
       Vinyl/Allyl Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.63E-006  atm-m3/mole  (1.65E-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:  7.526E-006 atm-m3/mole  (7.626E-001 Pa-m3/mole)
      VP:   0.000809 mm Hg (source: MPBPVP)
      WS:   33.7 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -4.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.586
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8151
   Biowin2 (Non-Linear Model)     :   0.9627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7902  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7106  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6763
   Biowin6 (MITI Non-Linear Model):   0.6852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2547
 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):  0.143 Pa (0.00107 mm Hg)
  Log Koa (Koawin est  ): 7.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-005 
       Octanol/air (Koa) model:  9.46E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000759 
       Mackay model           :  0.00168 
       Octanol/air (Koa) model:  0.000756 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.3192 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.720 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.00122 (Junge-Pankow, Mackay avg)
      0.000756 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  199.1  L/kg (MCI method)
      Log Koc:  2.299       (MCI method)
      Koc    :  873.5  L/kg (Kow method)
      Log Koc:  2.941       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.546E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.190  days   
  Kb Half-Life at pH 7:      51.902  days   
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 1.916 (BCF = 82.33 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7666 days (HL = 0.1712 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.755 (BCF = 56.83)
   Log BAF Arnot-Gobas method (upper trophic) = 1.755 (BAF = 56.83)
       log Kow used: 3.41 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.63E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      556.1  hours   (23.17 days)
    Half-Life from Model Lake :       6196  hours   (258.2 days)
 
 Removal In Wastewater Treatment:
    Total removal:              11.22  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0286          0.262        1000       
   Water     26.6            360          1000       
   Soil      73.1            720          1000       
   Sediment  0.253           3.24e+003    0          
     Persistence Time: 446 hr