CAS Number: 21040-45-9
SMILES : CC(=O)OCC=Cc1ccccc1
CHEM   : [(E)-3-phenylprop-2-enyl] acetate
MOL FOR: C11 H12 O2 
MOL WT : 176.22
------------------------------ 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) =  2.85
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  257.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0121  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  1.62  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  265 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  212.3
       log Kow used: 2.85 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  183.76 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 :   1.03E-005  atm-m3/mole  (1.04E+000 Pa-m3/mole)
   Group Method:   2.81E-006  atm-m3/mole  (2.85E-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:  1.322E-005 atm-m3/mole  (1.339E+000 Pa-m3/mole)
      VP:   0.0121 mm Hg (source: MPBPVP)
      WS:   212 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -3.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.226
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9659
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9720  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8273  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6349
   Biowin6 (MITI Non-Linear Model):   0.7293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5483
 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):  1.64 Pa (0.0123 mm Hg)
  Log Koa (Koawin est  ): 6.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-006 
       Octanol/air (Koa) model:  4.13E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-005 
       Mackay model           :  0.000146 
       Octanol/air (Koa) model:  3.3E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.7697 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  67.3697 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.147 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.905 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):
      0.000106 (Junge-Pankow, Mackay avg)
      3.3E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  380.7  L/kg (MCI method)
      Log Koc:  2.581       (MCI method)
      Koc    :  272.9  L/kg (Kow method)
      Log Koc:  2.436       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.467E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.141  days   
  Kb Half-Life at pH 7:     231.410  days   
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 1.546 (BCF = 35.17 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.1062 days (HL = 0.07831 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.343 (BCF = 22)
   Log BAF Arnot-Gobas method (upper trophic) = 1.343 (BAF = 22)
       log Kow used: 2.85 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.81E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      277.9  hours   (11.58 days)
    Half-Life from Model Lake :       3143  hours   (131 days)
 
 Removal In Wastewater Treatment:
    Total removal:               4.75  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.216           2.08         1000       
   Water     25.5            360          1000       
   Soil      73.9            720          1000       
   Sediment  0.402           3.24e+003    0          
     Persistence Time: 454 hr