CAS Num: 002052-15-5
SMILES : O=C(OCCCC)CCC(=O)C
CHEM   : Pentanoic acid, 4-oxo-, butyl ester
MOL FOR: C9 H16 O3 
MOL WT : 172.23
------------------------------ 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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  228.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0528  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  7.04  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  237.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4940
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6167.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.66E-007  atm-m3/mole  (3.71E-002 Pa-m3/mole)
   Group Method:   5.87E-008  atm-m3/mole  (5.95E-003 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:  2.422E-006 atm-m3/mole  (2.454E-001 Pa-m3/mole)
      VP:   0.0528 mm Hg (source: MPBPVP)
      WS:   4.94E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -4.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9550
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2346  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0751  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9091
   Biowin6 (MITI Non-Linear Model):   0.9535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2691
 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):  6.72 Pa (0.0504 mm Hg)
  Log Koa (Koawin est  ): 6.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E-007 
       Octanol/air (Koa) model:  3.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.61E-005 
       Mackay model           :  3.57E-005 
       Octanol/air (Koa) model:  2.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6601 E-12 cm3/molecule-sec
      Half-Life =     1.606 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.272 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      2.59E-005 (Junge-Pankow, Mackay avg)
      2.44E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  13.38  L/kg (MCI method)
      Log Koc:  1.126       (MCI method)
      Koc    :  57.22  L/kg (Kow method)
      Log Koc:  1.758       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.789E-002  L/mol-sec
  Kb Half-Life at pH 8:     211.730  days   
  Kb Half-Life at pH 7:       5.797  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 0.505 (BCF = 3.198 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.8837 days (HL = 0.01307 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.177 (BCF = 1.502)
   Log BAF Arnot-Gobas method (upper trophic) = 0.177 (BAF = 1.502)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.309E+004  hours   (545.5 days)
    Half-Life from Model Lake : 1.429E+005  hours   (5955 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.881           38.5         1000       
   Water     31.4            360          1000       
   Soil      67.6            720          1000       
   Sediment  0.0751          3.24e+003    0          
     Persistence Time: 551 hr