CAS Number: 85554-72-9
SMILES : CCCCCCCC(=O)OCC=CCCC
CHEM   : [(E)-hex-2-enyl] octanoate
MOL FOR: C14 H26 O2 
MOL WT : 226.36
------------------------------ 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) =  5.56
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  285.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0041  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.546  (Modified Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5682
       log Kow used: 5.56 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94374 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 :   3.48E-003  atm-m3/mole  (3.53E+002 Pa-m3/mole)
   Group Method:   3.01E-003  atm-m3/mole  (3.05E+002 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:  2.149E-003 atm-m3/mole  (2.178E+002 Pa-m3/mole)
      VP:   0.0041 mm Hg (source: MPBPVP)
      WS:   0.568 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -0.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.407
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0308
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4358  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2883  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8404
   Biowin6 (MITI Non-Linear Model):   0.9167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3002
 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):  0.547 Pa (0.0041 mm Hg)
  Log Koa (Koawin est  ): 6.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49E-006 
       Octanol/air (Koa) model:  6.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000198 
       Mackay model           :  0.000439 
       Octanol/air (Koa) model:  5.01E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.6838 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  75.2838 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.896 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.705 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):
      0.000319 (Junge-Pankow, Mackay avg)
      5.01E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2361  L/kg (MCI method)
      Log Koc:  3.373       (MCI method)
      Koc    :  8608  L/kg (Kow method)
      Log Koc:  3.935       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.798E-001  L/mol-sec
  Kb Half-Life at pH 8:      44.625  days   
  Kb Half-Life at pH 7:       1.222  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 1.961 (BCF = 91.48 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.1953 days (HL = 0.6378 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.398 (BCF = 250.2)
   Log BAF Arnot-Gobas method (upper trophic) = 2.402 (BAF = 252.2)
       log Kow used: 5.56 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00301 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.828  hours
    Half-Life from Model Lake :      146.1  hours   (6.087 days)
 
 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    84.24  percent
    Total to Air:                5.43  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.405           1.36         1000       
   Water     21.9            208          1000       
   Soil      76.6            416          1000       
   Sediment  1.07            1.87e+003    0          
     Persistence Time: 231 hr