CAS Number: 67707-75-9
SMILES : CCOC(=O)CC(C)CC(C)(C)C
CHEM   : ethyl 3,5,5-trimethylhexanoate
MOL FOR: C11 H22 O2 
MOL WT : 186.30
------------------------------ 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) =  4.12
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  198.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.382  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  50.9  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.62
       log Kow used: 4.12 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.141 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.69E-003  atm-m3/mole  (1.71E+002 Pa-m3/mole)
   Group Method:   2.56E-003  atm-m3/mole  (2.60E+002 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:  5.995E-003 atm-m3/mole  (6.074E+002 Pa-m3/mole)
      VP:   0.382 mm Hg (source: MPBPVP)
      WS:   15.6 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:  -1.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.281
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6491
   Biowin2 (Non-Linear Model)     :   0.9382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7156  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6689
   Biowin6 (MITI Non-Linear Model):   0.7822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1880
 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):  46.5 Pa (0.349 mm Hg)
  Log Koa (Koawin est  ): 5.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.45E-008 
       Octanol/air (Koa) model:  4.69E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.33E-006 
       Mackay model           :  5.16E-006 
       Octanol/air (Koa) model:  3.75E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0350 E-12 cm3/molecule-sec
      Half-Life =     1.520 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      3.74E-006 (Junge-Pankow, Mackay avg)
      3.75E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  224.7  L/kg (MCI method)
      Log Koc:  2.352       (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 :  1.685E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.303  years  
  Kb Half-Life at pH 7:      13.034  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.384 (BCF = 241.9 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7015 days (HL = 0.1988 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.904 (BCF = 80.14)
   Log BAF Arnot-Gobas method (upper trophic) = 1.904 (BAF = 80.14)
       log Kow used: 4.12 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00256 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.705  hours
    Half-Life from Model Lake :        133  hours   (5.544 days)
 
 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    28.86  percent
    Total to Air:               35.00  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.5            36.5         1000       
   Water     32.4            900          1000       
   Soil      56.7            1.8e+003     1000       
   Sediment  0.421           8.1e+003     0          
     Persistence Time: 260 hr