CAS Number: 73545-16-1
SMILES : CC(C(=O)OCC=CC=CC)C
CHEM   : Propanoic acid, 2-methyl-, 2,4-hexadienyl ester, (E,E)-
MOL FOR: C10 H16 O2 
MOL WT : 168.24
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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 v1.68 estimate) =  3.31
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  210.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.208  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  27.7  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  93.91
       log Kow used: 3.31 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  365.7 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
       Vinyl/Allyl Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.03E-004  atm-m3/mole  (8.14E+001 Pa-m3/mole)
   Group Method:   2.13E-004  atm-m3/mole  (2.16E+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:  4.903E-004 atm-m3/mole  (4.968E+001 Pa-m3/mole)
      VP:   0.208 mm Hg (source: MPBPVP)
      WS:   93.9 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -1.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.794
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9501
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2659  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1030  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5801
   Biowin6 (MITI Non-Linear Model):   0.6496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0175
 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):  25.6 Pa (0.192 mm Hg)
  Log Koa (Koawin est  ): 4.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-007 
       Octanol/air (Koa) model:  1.53E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.23E-006 
       Mackay model           :  9.37E-006 
       Octanol/air (Koa) model:  1.22E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.5664 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.888 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.000000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     51.570 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      6.8E-006 (Junge-Pankow, Mackay avg)
      1.22E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  183.7  L/kg (MCI method)
      Log Koc:  2.264       (MCI method)
      Koc    :  490.2  L/kg (Kow method)
      Log Koc:  2.690       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.254E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.971  days   
  Kb Half-Life at pH 7:       1.751  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 1.849 (BCF = 70.66 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7148 days (HL = 0.1929 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.767 (BCF = 58.51)
   Log BAF Arnot-Gobas method (upper trophic) = 1.767 (BAF = 58.51)
       log Kow used: 3.31 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000213 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.889  hours
    Half-Life from Model Lake :      162.1  hours   (6.754 days)
 
 Removal In Wastewater Treatment:
    Total removal:              17.47  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.80  percent
    Total to Air:                8.53  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.154           0.579        1000       
   Water     26.3            208          1000       
   Soil      73.4            416          1000       
   Sediment  0.193           1.87e+003    0          
     Persistence Time: 237 hr