CAS Number: 19464-94-9
SMILES : CCC1(C(O1)(C)c2ccccc2)C(=O)OCC
CHEM   : ethyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate
MOL FOR: C14 H18 O3 
MOL WT : 234.30
------------------------------ 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) =  3.95
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  301.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000472  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.063  (Modified Grain method)
    Subcooled liquid VP: 0.00179 mm Hg (25 deg C, Mod-Grain method)
                       : 0.239 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.33
       log Kow used: 3.95 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  114.16 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Epoxides, mono
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.08E-007  atm-m3/mole  (5.15E-002 Pa-m3/mole)
   Group Method:   Incomplete
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  1.180E-005 atm-m3/mole  (1.196E+000 Pa-m3/mole)
      VP:   0.000472 mm Hg (source: MPBPVP)
      WS:   12.3 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -4.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.633
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2231
   Biowin2 (Non-Linear Model)     :   0.2116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4107  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4269  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6367
   Biowin6 (MITI Non-Linear Model):   0.6027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3635
 Ready Biodegradability Prediction:   NO
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.239 Pa (0.00179 mm Hg)
  Log Koa (Koawin est  ): 8.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-005 
       Octanol/air (Koa) model:  0.000105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000454 
       Mackay model           :  0.001 
       Octanol/air (Koa) model:  0.00836 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8697 E-12 cm3/molecule-sec
      Half-Life =     1.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.005 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000729 (Junge-Pankow, Mackay avg)
      0.00836 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  452.9  L/kg (MCI method)
      Log Koc:  2.656       (MCI method)
      Koc    :  899  L/kg (Kow method)
      Log Koc:  2.954       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
  Total Ka (acid-catalyzed) at 25 deg C :  1.362E+001  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  3.193E+000  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       5.890  days     [cis-isomer]
  Ka Half-Life at pH 7:      25.124  days     [trans-isomer]
    (Total Ka applies to epoxide(s) only)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.270 (BCF = 186.2 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.2213 days (HL = 0.06007 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.408 (BCF = 25.58)
   Log BAF Arnot-Gobas method (upper trophic) = 1.408 (BAF = 25.58)
       log Kow used: 3.95 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1766  hours   (73.57 days)
    Half-Life from Model Lake : 1.939E+004  hours   (807.9 days)
 
 Removal In Wastewater Treatment:
    Total removal:              27.85  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.714           26           1000       
   Water     18.2            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.456           8.1e+003     0          
     Persistence Time: 1.12e+003 hr