CAS Num: 035044-57-6
SMILES : O=C(OCC)C(C(=CC=C1)C)C1(C)C
CHEM   : 2,4-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
MOL FOR: C12 H18 O2 
MOL WT : 194.28
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  244.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0308  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.11  (Modified Grain method)
    Subcooled liquid VP: 0.0357 mm Hg (25 deg C, Mod-Grain method)
                       : 4.76 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  14.12
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.334 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.37E-004  atm-m3/mole  (7.46E+001 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:  5.576E-004 atm-m3/mole  (5.650E+001 Pa-m3/mole)
      VP:   0.0308 mm Hg (source: MPBPVP)
      WS:   14.1 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -1.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6453
   Biowin2 (Non-Linear Model)     :   0.9313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6979  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6276
   Biowin6 (MITI Non-Linear Model):   0.5562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2003
 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):  4.76 Pa (0.0357 mm Hg)
  Log Koa (Koawin est  ): 5.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3E-007 
       Octanol/air (Koa) model:  1.07E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.28E-005 
       Mackay model           :  5.04E-005 
       Octanol/air (Koa) model:  8.59E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.8720 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.665 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi):
      3.66E-005 (Junge-Pankow, Mackay avg)
      8.59E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  483.7  L/kg (MCI method)
      Log Koc:  2.685       (MCI method)
      Koc    :  1375  L/kg (Kow method)
      Log Koc:  3.138       (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)

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.387 (BCF = 243.7 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.5135 days (HL = 0.3065 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.077 (BCF = 119.4)
   Log BAF Arnot-Gobas method (upper trophic) = 2.077 (BAF = 119.4)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.000737 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.53  hours
    Half-Life from Model Lake :      144.5  hours   (6.02 days)

 Removal In Wastewater Treatment:
    Total removal:              48.45  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    32.46  percent
    Total to Air:               15.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0764          0.501        1000       
   Water     15.7            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.42            8.1e+003     0          
     Persistence Time: 601 hr