CAS Num: 073019-14-4
SMILES : CCC(C(=O)OCC=C(CC=CC(C)C)C)CC
CHEM   : Butanoic acid, 2-ethyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)-
MOL FOR: C16 H28 O2 
MOL WT : 252.40
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  298.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00211  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.281  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1083
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.9061 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 :   6.37E-003  atm-m3/mole  (6.45E+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:  6.470E-003 atm-m3/mole  (6.556E+002 Pa-m3/mole)
      VP:   0.00211 mm Hg (source: MPBPVP)
      WS:   0.108 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -0.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8016
   Biowin2 (Non-Linear Model)     :   0.9708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7816  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4219
   Biowin6 (MITI Non-Linear Model):   0.3513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1618
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.281 Pa (0.00211 mm Hg)
  Log Koa (Koawin est  ): 6.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  1.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000385 
       Mackay model           :  0.000852 
       Octanol/air (Koa) model:  0.000131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.6810 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 159.2810 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.846 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.806 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    56.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    63.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.491 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.437 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.000619 (Junge-Pankow, Mackay avg)
      0.000131 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  5461  L/kg (MCI method)
      Log Koc:  3.737       (MCI method)
      Koc    :  2.047E+004  L/kg (Kow method)
      Log Koc:  4.311       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  5.011E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.383  years  
  Kb Half-Life at pH 7:      43.832  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 3.782 (BCF = 6052 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.2083 days (HL = 1.615 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.693 (BCF = 493.3)
   Log BAF Arnot-Gobas method (upper trophic) = 2.781 (BAF = 604.4)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.00637 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.767  hours
    Half-Life from Model Lake :      152.5  hours   (6.354 days)

 Removal In Wastewater Treatment:
    Total removal:              93.39  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    90.07  percent
    Total to Air:                2.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0804          0.381        1000       
   Water     17.9            360          1000       
   Soil      79.3            720          1000       
   Sediment  2.75            3.24e+003    0          
     Persistence Time: 362 hr