CAS Num: 000123-86-4
SMILES : O=C(OCCCC)C
CHEM   : Acetic acid, butyl 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) =  1.85
    Log Kow (Exper. database match) =  1.78
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  125.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11.9  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  1.59E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -78 deg C
    BP  (exp database):  126.1 deg C
    VP  (exp database):  1.15E+01 mm Hg (1.53E+003 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3128
       log Kow used: 1.78 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8400 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4329.4 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:   3.15E-004  atm-m3/mole  (3.19E+001 Pa-m3/mole)
   Exper Database: 2.81E-04  atm-m3/mole  (2.85E+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:  5.815E-004 atm-m3/mole  (5.892E+001 Pa-m3/mole)
      VP:   11.9 mm Hg (source: MPBPVP)
      WS:   3.13E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (exp database)
  Log Kaw used:  -1.940  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.720
      Log Koa (experimental database):  3.650

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9749
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3810  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1782  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8594
   Biowin6 (MITI Non-Linear Model):   0.9501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6090
 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):  1.53E+003 Pa (11.5 mm Hg)
  Log Koa (Exp database): 3.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-009 
       Octanol/air (Koa) model:  1.1E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-008 
       Mackay model           :  1.57E-007 
       Octanol/air (Koa) model:  8.77E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6094 E-12 cm3/molecule-sec
      Half-Life =     2.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.14E-007 (Junge-Pankow, Mackay avg)
      8.77E-008 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  18.54  L/kg (MCI method)
      Log Koc:  1.268       (MCI method)
      Koc    :  69.84  L/kg (Kow method)
      Log Koc:  1.844       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.025E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.232  days   
  Kb Half-Life at pH 7:       2.142  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 0.841 (BCF = 6.941 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.4515 days (HL = 0.03536 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.593 (BCF = 3.915)
   Log BAF Arnot-Gobas method (upper trophic) = 0.593 (BAF = 3.915)
       log Kow used: 1.78 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000281 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      3.345  hours
    Half-Life from Model Lake :      126.9  hours   (5.286 days)

 Removal In Wastewater Treatment:
    Total removal:              13.47  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:               11.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.3            52.4         1000       
   Water     35.8            208          1000       
   Soil      50.9            416          1000       
   Sediment  0.0865          1.87e+003    0          
     Persistence Time: 182 hr