CAS Number: 78761-39-4
SMILES : CCCC(=O)OCC=Cc1ccccc1
CHEM   : [(E)-3-phenylprop-2-enyl] butanoate
MOL FOR: C13 H16 O2 
MOL WT : 204.27
------------------------------ 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) =  3.83
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  289.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00238  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.317  (Modified Grain method)
    Subcooled liquid VP: 0.00334 mm Hg (25 deg C, Mod-Grain method)
                       : 0.445 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  22.29
       log Kow used: 3.83 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.963 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 :   1.82E-005  atm-m3/mole  (1.84E+000 Pa-m3/mole)
   Group Method:   5.60E-006  atm-m3/mole  (5.68E-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:  2.870E-005 atm-m3/mole  (2.908E+000 Pa-m3/mole)
      VP:   0.00238 mm Hg (source: MPBPVP)
      WS:   22.3 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -3.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.958
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9526
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9100  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7869  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6503
   Biowin6 (MITI Non-Linear Model):   0.7389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6003
 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):  0.445 Pa (0.00334 mm Hg)
  Log Koa (Koawin est  ): 6.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E-006 
       Octanol/air (Koa) model:  2.23E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000243 
       Mackay model           :  0.000539 
       Octanol/air (Koa) model:  0.000178 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.3998 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  68.9998 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.090 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.860 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      0.000391 (Junge-Pankow, Mackay avg)
      0.000178 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1324  L/kg (MCI method)
      Log Koc:  3.122       (MCI method)
      Koc    :  950.6  L/kg (Kow method)
      Log Koc:  2.978       (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 = 2.194 (BCF = 156.4 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8279 days (HL = 0.1486 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.766 (BCF = 58.4)
   Log BAF Arnot-Gobas method (upper trophic) = 1.766 (BAF = 58.4)
       log Kow used: 3.83 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.6E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      150.9  hours   (6.287 days)
    Half-Life from Model Lake :       1766  hours   (73.58 days)
 
 Removal In Wastewater Treatment:
    Total removal:              23.16  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.66  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.211           2.05         1000       
   Water     24.4            360          1000       
   Soil      74.3            720          1000       
   Sediment  1.1             3.24e+003    0          
     Persistence Time: 462 hr