CAS Num: 000141-97-9
SMILES : O=C(OCC)CC(=O)C
CHEM   : Butanoic acid, 3-oxo-, ethyl ester
MOL FOR: C6 H10 O3 
MOL WT : 130.14
------------------------------ 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) =  -0.20
    Log Kow (Exper. database match) =  0.25
       Exper. Ref:  CATZ,P & FRIEND,D (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  169.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.929  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  124  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -45 deg C
    BP  (exp database):  180.8 deg C
    VP  (exp database):  7.80E-01 mm Hg (1.04E+002 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.617e+004
       log Kow used: 0.25 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.1e+005 mg/L (17 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9032e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.57E-007  atm-m3/mole  (1.59E-002 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 1.20E-06  atm-m3/mole  (1.22E-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:  2.832E-006 atm-m3/mole  (2.870E-001 Pa-m3/mole)
      VP:   0.929 mm Hg (source: MPBPVP)
      WS:   5.62E+004 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (exp database)
  Log Kaw used:  -4.309  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8666
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0293  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8667  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8861
   Biowin6 (MITI Non-Linear Model):   0.9501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5089
 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):  104 Pa (0.78 mm Hg)
  Log Koa (Koawin est  ): 4.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E-008 
       Octanol/air (Koa) model:  8.89E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-006 
       Mackay model           :  2.31E-006 
       Octanol/air (Koa) model:  7.11E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9808 E-12 cm3/molecule-sec
      Half-Life =     5.400 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.797 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.67E-006 (Junge-Pankow, Mackay avg)
      7.11E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.21  L/kg (MCI method)
      Log Koc:  0.344       (MCI method)
      Koc    :  15.61  L/kg (Kow method)
      Log Koc:  1.193       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  5.388E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.890  days   
  Kb Half-Life at pH 7:     148.896  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) = -2.1960 days (HL = 0.006368 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.031 (BCF = 0.9311)
   Log BAF Arnot-Gobas method (upper trophic) = -0.031 (BAF = 0.9311)
       log Kow used: 0.25 (expkow database)

 Volatilization from Water:
    Henry LC:  1.2E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      557.8  hours   (23.24 days)
    Half-Life from Model Lake :       6180  hours   (257.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.14            130          1000       
   Water     42.6            360          1000       
   Soil      52.2            720          1000       
   Sediment  0.0819          3.24e+003    0          
     Persistence Time: 394 hr