CAS Num: 000097-85-8
SMILES : O=C(OCC(C)C)C(C)C
CHEM   : Propanoic acid, 2-methyl-, 2-methylpropyl ester
MOL FOR: C8 H16 O2 
MOL WT : 144.22
------------------------------ 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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  143.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  570  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -80.7 deg C
    BP  (exp database):  148.6 deg C
    VP  (exp database):  4.33E+00 mm Hg (5.77E+002 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  412.1
       log Kow used: 2.68 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1000 mg/L (20 deg C)
        Exper. Ref:  FLICK,EW (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1273 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.23E-004  atm-m3/mole  (7.33E+001 Pa-m3/mole)
   Group Method:   1.17E-003  atm-m3/mole  (1.19E+002 Pa-m3/mole)
   Exper Database: 8.22E-04  atm-m3/mole  (8.33E+001 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:  1.971E-003 atm-m3/mole  (1.997E+002 Pa-m3/mole)
      VP:   4.28 mm Hg (source: MPBPVP)
      WS:   412 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -1.474  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8531
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0207  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8686  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5766
   Biowin6 (MITI Non-Linear Model):   0.7533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3839
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  577 Pa (4.33 mm Hg)
  Log Koa (Koawin est  ): 4.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.2E-009 
       Octanol/air (Koa) model:  3.5E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.88E-007 
       Mackay model           :  4.16E-007 
       Octanol/air (Koa) model:  2.8E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4948 E-12 cm3/molecule-sec
      Half-Life =     1.947 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      3.02E-007 (Junge-Pankow, Mackay avg)
      2.8E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  46.53  L/kg (MCI method)
      Log Koc:  1.668       (MCI method)
      Koc    :  219.7  L/kg (Kow method)
      Log Koc:  2.342       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  2.383E-002  L/mol-sec
  Kb Half-Life at pH 8:     336.653  days   
  Kb Half-Life at pH 7:       9.217  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 1.436 (BCF = 27.31 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.2211 days (HL = 0.0601 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.202 (BCF = 15.94)
   Log BAF Arnot-Gobas method (upper trophic) = 1.202 (BAF = 15.94)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  0.000822 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.081  hours
    Half-Life from Model Lake :      123.4  hours   (5.142 days)

 Removal In Wastewater Treatment:
    Total removal:              28.36  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     3.03  percent
    Total to Air:               25.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14.3            46.7         1000       
   Water     37.2            360          1000       
   Soil      48.4            720          1000       
   Sediment  0.139           3.24e+003    0          
     Persistence Time: 196 hr