CAS Num: 000106-30-9
SMILES : O=C(OCC)CCCCCC
CHEM   : Heptanoic acid, ethyl ester
MOL FOR: C9 H18 O2 
MOL WT : 158.24
------------------------------ 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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  190.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.686  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  91.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -66.1 deg C
    BP  (exp database):  187 deg C
    VP  (exp database):  6.80E-01 mm Hg (9.07E+001 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  101.9
       log Kow used: 3.32 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  290 mg/L (25 deg C)
        Exper. Ref:  SUZUKI,T (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  144.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   9.60E-004  atm-m3/mole  (9.73E+001 Pa-m3/mole)
   Group Method:   8.88E-004  atm-m3/mole  (9.00E+001 Pa-m3/mole)
   Exper Database: 4.99E-04  atm-m3/mole  (5.06E+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:  1.402E-003 atm-m3/mole  (1.420E+002 Pa-m3/mole)
      VP:   0.686 mm Hg (source: MPBPVP)
      WS:   102 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -1.690  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9548
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2880  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1175  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8824
   Biowin6 (MITI Non-Linear Model):   0.9534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6870
 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):  90.7 Pa (0.68 mm Hg)
  Log Koa (Koawin est  ): 5.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E-008 
       Octanol/air (Koa) model:  2.51E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.2E-006 
       Mackay model           :  2.65E-006 
       Octanol/air (Koa) model:  2.01E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5731 E-12 cm3/molecule-sec
      Half-Life =     1.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.92E-006 (Junge-Pankow, Mackay avg)
      2.01E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  117.5  L/kg (MCI method)
      Log Koc:  2.070       (MCI method)
      Koc    :  496.5  L/kg (Kow method)
      Log Koc:  2.696       (Kow method)
       Experimental Log Koc:  2.61  (database)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 1.857 (BCF = 72 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.0136 days (HL = 0.09691 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.537 (BCF = 34.47)
   Log BAF Arnot-Gobas method (upper trophic) = 1.537 (BAF = 34.47)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  0.000499 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       2.76  hours
    Half-Life from Model Lake :      135.6  hours   (5.649 days)

 Removal In Wastewater Treatment:
    Total removal:              25.27  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     8.56  percent
    Total to Air:               16.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.99            33.9         1000       
   Water     27.1            208          1000       
   Soil      64.8            416          1000       
   Sediment  0.15            1.87e+003    0          
     Persistence Time: 213 hr