CAS Num: 003549-23-3
SMILES : O=C(OC)Cc(ccc(c1)C(C)(C)C)c1
CHEM   : Benzeneacetic acid, 4-(1,1-dimethylethyl)-, methyl ester
MOL FOR: C13 H18 O2 
MOL WT : 206.29
------------------------------ 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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  269.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0065  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.866  (Modified Grain method)
    Subcooled liquid VP: 0.00992 mm Hg (25 deg C, Mod-Grain method)
                       : 1.32 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.88
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.65E-005  atm-m3/mole  (3.70E+000 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:  1.111E-004 atm-m3/mole  (1.126E+001 Pa-m3/mole)
      VP:   0.0065 mm Hg (source: MPBPVP)
      WS:   15.9 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -2.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6943
   Biowin2 (Non-Linear Model)     :   0.9532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5965  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4886
   Biowin6 (MITI Non-Linear Model):   0.4624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1481
 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):  1.32 Pa (0.00992 mm Hg)
  Log Koa (Koawin est  ): 6.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-006 
       Octanol/air (Koa) model:  1.61E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.19E-005 
       Mackay model           :  0.000181 
       Octanol/air (Koa) model:  0.000129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4394 E-12 cm3/molecule-sec
      Half-Life =     1.966 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000132 (Junge-Pankow, Mackay avg)
      0.000129 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  824  L/kg (MCI method)
      Log Koc:  2.916       (MCI method)
      Koc    :  1165  L/kg (Kow method)
      Log Koc:  3.066       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.300 (BCF = 199.5 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.4388 days (HL = 0.3641 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.129 (BCF = 134.5)
   Log BAF Arnot-Gobas method (upper trophic) = 2.129 (BAF = 134.5)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       24.5  hours   (1.021 days)
    Half-Life from Model Lake :      387.8  hours   (16.16 days)

 Removal In Wastewater Treatment:
    Total removal:              30.75  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    29.07  percent
    Total to Air:                1.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.55            47.2         1000       
   Water     16.5            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.752           8.1e+003     0          
     Persistence Time: 1.01e+003 hr