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CAS Num: 000108-75-8
SMILES : n(c(cc(c1)C)C)c1C
CHEM : Pyridine, 2,4,6-trimethyl-
MOL FOR: C8 H11 N1
MOL WT : 121.18
------------------------------ 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) = 2.45
Log Kow (Exper. database match) = 1.88
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN 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): 1.52 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 202 (Mean VP of Antoine & Grain methods)
MP (exp database): -46 deg C
BP (exp database): 170.6 deg C
VP (exp database): 1.99E+00 mm Hg (2.65E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.917e+004
log Kow used: 1.88 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3.5e+004 mg/L (20 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10065 mg/L
ECOSAR Class Program (ECOSAR v1.00):
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)
Exper Database: 8.81E-06 atm-m3/mole (8.93E-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: 4.929E-006 atm-m3/mole (4.994E-001 Pa-m3/mole)
VP: 1.52 mm Hg (source: MPBPVP)
WS: 4.92E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.88 (exp database)
Log Kaw used: -3.443 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.323
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): 265 Pa (1.99 mm Hg)
Log Koa (Koawin est ): 5.323
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.13E-008
Octanol/air (Koa) model: 5.16E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.08E-007
Mackay model : 9.05E-007
Octanol/air (Koa) model: 4.13E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.9909 E-12 cm3/molecule-sec
Half-Life = 1.530 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.360 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.56E-007 (Junge-Pankow, Mackay avg)
4.13E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 296.2 L/kg (MCI method)
Log Koc: 2.472 (MCI method)
Koc : 138.5 L/kg (Kow method)
Log Koc: 2.141 (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 = 0.907 (BCF = 8.08 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3667 days (HL = 0.04298 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.691 (BCF = 4.905)
Log BAF Arnot-Gobas method (upper trophic) = 0.691 (BAF = 4.905)
log Kow used: 1.88 (expkow database)
Volatilization from Water:
Henry LC: 8.81E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 74.28 hours (3.095 days)
Half-Life from Model Lake : 902.6 hours (37.61 days)
Removal In Wastewater Treatment:
Total removal: 2.63 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.05 percent
Total to Air: 0.49 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.22 36.7 1000
Water 19.8 900 1000
Soil 78.7 1.8e+003 1000
Sediment 0.331 8.1e+003 0
Persistence Time: 995 hr