CAS Num: 000556-24-1
SMILES : O=C(OC)CC(C)C
CHEM   : Butanoic acid, 3-methyl-, methyl ester
MOL FOR: C6 H12 O2 
MOL WT : 116.16
------------------------------ 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) =  1.77
    Log Kow (Exper. database match) =  1.82
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  111.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  18.3  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  2.44E+003  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  116.5 deg C
    VP  (exp database):  1.40E+01 mm Hg (1.87E+003 Pa) at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2892
       log Kow used: 1.82 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7255.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.10E-004  atm-m3/mole  (4.16E+001 Pa-m3/mole)
   Group Method:   3.97E-004  atm-m3/mole  (4.02E+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:  9.672E-004 atm-m3/mole  (9.800E+001 Pa-m3/mole)
      VP:   18.3 mm Hg (source: MPBPVP)
      WS:   2.89E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (exp database)
  Log Kaw used:  -1.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8664
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0827  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9091  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7103
   Biowin6 (MITI Non-Linear Model):   0.8815
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6294
 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):  1.87E+003 Pa (14 mm Hg)
  Log Koa (Koawin est  ): 3.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-009 
       Octanol/air (Koa) model:  9.68E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-008 
       Mackay model           :  1.29E-007 
       Octanol/air (Koa) model:  7.75E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2945 E-12 cm3/molecule-sec
      Half-Life =     3.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      9.33E-008 (Junge-Pankow, Mackay avg)
      7.75E-008 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  16.32  L/kg (MCI method)
      Log Koc:  1.213       (MCI method)
      Koc    :  73.49  L/kg (Kow method)
      Log Koc:  1.866       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.784E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.231  years  
  Kb Half-Life at pH 7:      12.311  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 0.868 (BCF = 7.376 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.4678 days (HL = 0.03405 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.610 (BCF = 4.078)
   Log BAF Arnot-Gobas method (upper trophic) = 0.610 (BAF = 4.078)
       log Kow used: 1.82 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000397 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.689  hours
    Half-Life from Model Lake :      119.7  hours   (4.988 days)

 Removal In Wastewater Treatment:
    Total removal:              17.00  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:               15.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       17              77.9         1000       
   Water     39.9            360          1000       
   Soil      43              720          1000       
   Sediment  0.1             3.24e+003    0          
     Persistence Time: 209 hr