CAS Number: 500-22-1
SMILES : O=Cc(cccn1)c1
CHEM   : 3-Pyridinecarboxaldehyde
MOL FOR: C6 H5 N1 O1 
MOL WT : 107.11
------------------------------ 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) =  0.52
    Log Kow (Exper. database match) =  0.29
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  190.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.568  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  75.8  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  89.5 @ 14 mm Hg deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.286e+004
       log Kow used: 0.29 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4497e+005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aldehydes (Mono)
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.76E-008  atm-m3/mole  (1.78E-003 Pa-m3/mole)
   Group Method:   3.15E-008  atm-m3/mole  (3.19E-003 Pa-m3/mole)
   Exper Database: 1.50E-07  atm-m3/mole  (1.52E-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:  1.273E-006 atm-m3/mole  (1.290E-001 Pa-m3/mole)
      VP:   0.568 mm Hg (source: MPBPVP)
      WS:   6.29E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (exp database)
  Log Kaw used:  -5.212  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.502
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8266
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7706  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8711  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8043
   Biowin6 (MITI Non-Linear Model):   0.9000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2180
 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):  69.1 Pa (0.518 mm Hg)
  Log Koa (Koawin est  ): 5.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E-008 
       Octanol/air (Koa) model:  7.8E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.57E-006 
       Mackay model           :  3.47E-006 
       Octanol/air (Koa) model:  6.24E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0657 E-12 cm3/molecule-sec
      Half-Life =     0.627 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      2.52E-006 (Junge-Pankow, Mackay avg)
      6.24E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  5.455  L/kg (MCI method)
      Log Koc:  0.737       (MCI method)
      Koc    :  10.78  L/kg (Kow method)
      Log Koc:  1.033       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
    Rate constants can NOT be estimated for this structure!
 
 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) = -1.3127 days (HL = 0.04867 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.013 (BCF = 1.03)
   Log BAF Arnot-Gobas method (upper trophic) = 0.013 (BAF = 1.03)
       log Kow used: 0.29 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.5E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       4041  hours   (168.4 days)
    Half-Life from Model Lake : 4.417E+004  hours   (1840 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.14            15           1000       
   Water     39.5            360          1000       
   Soil      59.3            720          1000       
   Sediment  0.0814          3.24e+003    0          
     Persistence Time: 423 hr