CAS Number: 23597-82-2
SMILES : n1cc(C(=O)OCCCCCC)ccc1
CHEM   : 3-Pyridinecarboxylic acid, hexyl ester
MOL FOR: C12 H17 N1 O2 
MOL WT : 207.27
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
    Vapor Pressure (mm Hg) :   ------
    Water Solubility (mg/L):   ------
    Henry LC (atm-m3/mole) :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.10
    Log Kow (Exper. database match) =  3.51
       Exper. Ref:  HOUK,J & GUY,RH (1988)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  292.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000995  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.133  (Modified Grain method)
    BP  (exp database):  147 @ 2 mm Hg deg C
    Subcooled liquid VP: 0.00293 mm Hg (25 deg C, Mod-Grain method)
                       : 0.391 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  40.37
       log Kow used: 3.51 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  460 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2004.9 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.87E-007  atm-m3/mole  (1.90E-002 Pa-m3/mole)
   Group Method:   1.09E-007  atm-m3/mole  (1.11E-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:  6.722E-006 atm-m3/mole  (6.811E-001 Pa-m3/mole)
      VP:   0.000995 mm Hg (source: MPBPVP)
      WS:   40.4 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (exp database)
  Log Kaw used:  -5.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.627
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7769
   Biowin2 (Non-Linear Model)     :   0.9873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9655  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0280  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6861
   Biowin6 (MITI Non-Linear Model):   0.7642
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9999
 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):  0.391 Pa (0.00293 mm Hg)
  Log Koa (Koawin est  ): 8.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E-006 
       Octanol/air (Koa) model:  0.000104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000277 
       Mackay model           :  0.000614 
       Octanol/air (Koa) model:  0.00825 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5130 E-12 cm3/molecule-sec
      Half-Life =     1.424 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000446 (Junge-Pankow, Mackay avg)
      0.00825 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  664.5  L/kg (MCI method)
      Log Koc:  2.822       (MCI method)
      Koc    :  949.2  L/kg (Kow method)
      Log Koc:  2.977       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 1.983 (BCF = 96.14 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.1868 days (HL = 0.06504 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.413 (BCF = 25.91)
   Log BAF Arnot-Gobas method (upper trophic) = 1.413 (BAF = 25.91)
       log Kow used: 3.51 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.09E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7735  hours   (322.3 days)
    Half-Life from Model Lake :  8.45E+004  hours   (3521 days)
 
 Removal In Wastewater Treatment:
    Total removal:              13.27  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.07  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.01            34.2         1000       
   Water     20.1            360          1000       
   Soil      78.4            720          1000       
   Sediment  0.501           3.24e+003    0          
     Persistence Time: 606 hr