CAS Number: 19464-92-7
SMILES : c(ccc1C(O2)(C2C(=O)OCC)C)cc1
CHEM   : OXIRANECARBOXYLIC ACID, 3-METHYL-3-PHENYL-, ETHYL ESTER, TRANS-
MOL FOR: C12 H14 O3 
MOL WT : 206.24
------------------------------ 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) =  3.00
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  279.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00317  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.423  (Modified Grain method)
    BP  (exp database):  273.5 deg C
    Subcooled liquid VP: 0.00788 mm Hg (25 deg C, Mod-Grain method)
                       : 1.05 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  111.3
       log Kow used: 3.00 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  811.4 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Epoxides, mono
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.88E-007  atm-m3/mole  (2.92E-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:  7.729E-006 atm-m3/mole  (7.831E-001 Pa-m3/mole)
      VP:   0.00317 mm Hg (source: MPBPVP)
      WS:   111 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -4.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.929
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4203
   Biowin2 (Non-Linear Model)     :   0.6913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6848  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6152
   Biowin6 (MITI Non-Linear Model):   0.5620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0638
 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):  1.05 Pa (0.00788 mm Hg)
  Log Koa (Koawin est  ): 7.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E-006 
       Octanol/air (Koa) model:  2.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000103 
       Mackay model           :  0.000228 
       Octanol/air (Koa) model:  0.00166 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6902 E-12 cm3/molecule-sec
      Half-Life =     1.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000166 (Junge-Pankow, Mackay avg)
      0.00166 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  149.6  L/kg (MCI method)
      Log Koc:  2.175       (MCI method)
      Koc    :  268.1  L/kg (Kow method)
      Log Koc:  2.428       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
  Kb Half-Life at pH 8:     675.915  years  
  Kb Half-Life at pH 7:    6759.149  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
  Total Ka (acid-catalyzed) at 25 deg C :  1.072E-002  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  2.512E-003  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:      20.497  years    [cis-isomer]
  Ka Half-Life at pH 7:      87.436  years    [trans-isomer]
    (Total Ka applies to epoxide(s) only)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 1.647 (BCF = 44.34 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.3980 days (HL = 0.04 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.161 (BCF = 14.48)
   Log BAF Arnot-Gobas method (upper trophic) = 1.161 (BAF = 14.48)
       log Kow used: 3.00 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.88E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2921  hours   (121.7 days)
    Half-Life from Model Lake : 3.199E+004  hours   (1333 days)
 
 Removal In Wastewater Treatment:
    Total removal:               5.70  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.81            38.4         1000       
   Water     20.2            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.185           8.1e+003     0          
     Persistence Time: 1.13e+003 hr