CAS Number: 1462-84-6
SMILES : n(c(ccc1C)C)c1C
CHEM   : Pyridine, 2,3,6-trimethyl-
MOL FOR: C8 H11 N1 
MOL WT : 121.18
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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 v1.68 estimate) =  2.45
    Log Kow (Exper. database match) =  2.05
       Exper. Ref:  BARRATT,MD (1996)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  179.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03  (Modified Grain method)
    VP (Pa, 25 deg C) :  137  (Modified Grain method)
    MP  (exp database):  37 deg C
    BP  (exp database):  171.6 deg C
    Subcooled liquid VP: 1.32 mm Hg (25 deg C, Mod-Grain method)
                       : 175 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3.52e+004
       log Kow used: 2.05 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.12e+004 mg/L (26 deg C)
        Exper. Ref:  BEILSTEIN
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10065 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   9.48E-006  atm-m3/mole  (9.60E-001 Pa-m3/mole)
   Group Method:   1.23E-005  atm-m3/mole  (1.24E+000 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:  4.666E-006 atm-m3/mole  (4.727E-001 Pa-m3/mole)
      VP:   1.03 mm Hg (source: MPBPVP)
      WS:   3.52E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (exp database)
  Log Kaw used:  -3.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.462
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6993
   Biowin2 (Non-Linear Model)     :   0.7992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4927  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4486  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4589
   Biowin6 (MITI Non-Linear Model):   0.4327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1710
 Ready Biodegradability Prediction:   NO
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  176 Pa (1.32 mm Hg)
  Log Koa (Koawin est  ): 5.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-008 
       Octanol/air (Koa) model:  7.11E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-007 
       Mackay model           :  1.36E-006 
       Octanol/air (Koa) model:  5.69E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4991 E-12 cm3/molecule-sec
      Half-Life =     3.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.681 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      9.9E-007 (Junge-Pankow, Mackay avg)
      5.69E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  302.3  L/kg (MCI method)
      Log Koc:  2.480       (MCI method)
      Koc    :  171.9  L/kg (Kow method)
      Log Koc:  2.235       (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 v3.01):
   Log BCF from regression-based method = 1.020 (BCF = 10.46 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.3144 days (HL = 0.04848 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.821 (BCF = 6.624)
   Log BAF Arnot-Gobas method (upper trophic) = 0.821 (BAF = 6.624)
       log Kow used: 2.05 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.23E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      53.52  hours   (2.23 days)
    Half-Life from Model Lake :      676.2  hours   (28.17 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  percent
    Total to Air:                0.68  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.82            73.4         1000       
   Water     19.5            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.333           8.1e+003     0          
     Persistence Time: 998 hr