CAS Number: 689-89-4
SMILES : O=C(OC)C=CC=CC
CHEM   : 2,4-Hexadienoic acid, methyl ester, (E,E)-
MOL FOR: C7 H10 O2 
MOL WT : 126.16
------------------------------ 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) =  1.91
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  161.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.965  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  129  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  15 deg C
    BP  (exp database):  180 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2236
       log Kow used: 1.91 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6682.3 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Acrylates
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.83E-004  atm-m3/mole  (1.85E+001 Pa-m3/mole)
   Group Method:   1.99E-005  atm-m3/mole  (2.01E+000 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:  7.164E-005 atm-m3/mole  (7.259E+000 Pa-m3/mole)
      VP:   0.965 mm Hg (source: MPBPVP)
      WS:   2.24E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -2.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.036
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9701
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3589  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1638  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7061
   Biowin6 (MITI Non-Linear Model):   0.8150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2370
 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):  117 Pa (0.877 mm Hg)
  Log Koa (Koawin est  ): 4.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-008 
       Octanol/air (Koa) model:  2.67E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.27E-007 
       Mackay model           :  2.05E-006 
       Octanol/air (Koa) model:  2.13E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.0536 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.564 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi):
      1.49E-006 (Junge-Pankow, Mackay avg)
      2.13E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  35.37  L/kg (MCI method)
      Log Koc:  1.549       (MCI method)
      Koc    :  82.41  L/kg (Kow method)
      Log Koc:  1.916       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  9.354E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.348  years  
  Kb Half-Life at pH 7:      23.480  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 0.926 (BCF = 8.425 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.1151 days (HL = 0.07671 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.802 (BCF = 6.332)
   Log BAF Arnot-Gobas method (upper trophic) = 0.802 (BAF = 6.332)
       log Kow used: 1.91 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.99E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      34.19  hours   (1.425 days)
    Half-Life from Model Lake :      467.2  hours   (19.47 days)
 
 Removal In Wastewater Treatment:
    Total removal:               3.24  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  percent
    Total to Air:                1.09  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.527           2.59         1000       
   Water     32.7            208          1000       
   Soil      66.7            416          1000       
   Sediment  0.0983          1.87e+003    0          
     Persistence Time: 251 hr