CAS Num: 000105-45-3
SMILES : O=C(OC)CC(=O)C
CHEM   : Butanoic acid, 3-oxo-, methyl ester
MOL FOR: C5 H8 O3 
MOL WT : 116.12
------------------------------ 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) =  -0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  147.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24  (Modified Grain method)
    VP (Pa, 25 deg C) :  166  (Modified Grain method)
    MP  (exp database):  27.5 deg C
    BP  (exp database):  171.7 deg C
    VP  (exp database):  8.92E-01 mm Hg (1.19E+002 Pa) at 25 deg C
    Subcooled liquid VP: 0.944 mm Hg (25 deg C, exp database VP )
                       : 126 Pa  (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.06e+005
       log Kow used: -0.69 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5e+005 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8475e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.18E-007  atm-m3/mole  (1.20E-002 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 2.73E-07  atm-m3/mole  (2.77E-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:  4.666E-007 atm-m3/mole  (4.728E-002 Pa-m3/mole)
      VP:   1.24 mm Hg (source: MPBPVP)
      WS:   4.06E+005 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.69  (KowWin est)
  Log Kaw used:  -4.952  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8733
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0603  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8869  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8784
   Biowin6 (MITI Non-Linear Model):   0.9489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4829
 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):  126 Pa (0.944 mm Hg)
  Log Koa (Koawin est  ): 4.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-008 
       Octanol/air (Koa) model:  4.49E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.61E-007 
       Mackay model           :  1.91E-006 
       Octanol/air (Koa) model:  3.59E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5368 E-12 cm3/molecule-sec
      Half-Life =    19.927 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.38E-006 (Junge-Pankow, Mackay avg)
      3.59E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.213  L/kg (MCI method)
      Log Koc:  0.084       (MCI method)
      Koc    :  4.715  L/kg (Kow method)
      Log Koc:  0.673       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  5.704E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.063  days   
  Kb Half-Life at pH 7:     140.631  days   
    (Total Kb applies only to esters, carbmates, alkyl halides)

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.4744 days (HL = 0.003354 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8969)
   Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8969)
       log Kow used: -0.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       2312  hours   (96.34 days)
    Half-Life from Model Lake : 2.531E+004  hours   (1055 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.65            478          1000       
   Water     40.6            360          1000       
   Soil      55.7            720          1000       
   Sediment  0.0763          3.24e+003    0          
     Persistence Time: 467 hr