CAS Number: 94109-96-3
SMILES : CCCCCC=CC=CC(=O)OCCC=CCC
CHEM   : [(E)-hex-3-enyl] (2Z,4Z)-deca-2,4-dienoate
MOL FOR: C16 H26 O2 
MOL WT : 250.38
------------------------------ 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) =  6.11
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  323.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000476  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0634  (Modified Grain method)
    Subcooled liquid VP: 0.000556 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0741 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1418
       log Kow used: 6.11 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43081 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Acrylates
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.06E-003  atm-m3/mole  (2.09E+002 Pa-m3/mole)
   Group Method:   1.34E-004  atm-m3/mole  (1.36E+001 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:  1.106E-003 atm-m3/mole  (1.121E+002 Pa-m3/mole)
      VP:   0.000476 mm Hg (source: MPBPVP)
      WS:   0.142 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -1.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.185
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0194
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3827  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2536  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6949
   Biowin6 (MITI Non-Linear Model):   0.7231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0459
 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):  0.0741 Pa (0.000556 mm Hg)
  Log Koa (Koawin est  ): 7.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05E-005 
       Octanol/air (Koa) model:  3.76E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00146 
       Mackay model           :  0.00323 
       Octanol/air (Koa) model:  0.000301 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.4792 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 123.0792 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.111 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.043 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.264999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.264999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.506 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.089 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.00234 (Junge-Pankow, Mackay avg)
      0.000301 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  7843  L/kg (MCI method)
      Log Koc:  3.894       (MCI method)
      Koc    :  1.734E+004  L/kg (Kow method)
      Log Koc:  4.239       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  6.882E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.191  years  
  Kb Half-Life at pH 7:      31.915  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 3.700 (BCF = 5011 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.2598 days (HL = 1.819 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.773 (BCF = 592.6)
   Log BAF Arnot-Gobas method (upper trophic) = 2.857 (BAF = 719.9)
       log Kow used: 6.11 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000134 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.528  hours
    Half-Life from Model Lake :      225.7  hours   (9.405 days)
 
 Removal In Wastewater Treatment:
    Total removal:              92.59  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.71  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.181           0.898        1000       
   Water     23.5            208          1000       
   Soil      73.1            416          1000       
   Sediment  3.29            1.87e+003    0          
     Persistence Time: 273 hr