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CAS Num: 000108-99-6

SMILES : n(cccc1C)c1

CHEM : Pyridine, 3-methyl-


MOL WT : 93.13

------------------------------ 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) = 1.35

Log Kow (Exper. database match) = 1.20

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 136.41 (Adapted Stein & Brown method)

Melting Pt (deg C): -25.92 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.27 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 702 (Mean VP of Antoine & Grain methods)

MP (exp database): -18.1 deg C

BP (exp database): 144.1 deg C

VP (exp database): 6.05E+00 mm Hg (8.07E+002 Pa) at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 2.303e+005

log Kow used: 1.20 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)

Exper. Ref: KIRK-OTHMER; 4th ed, 20:644 (1996)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 86928 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 7.78E-006 atm-m3/mole (7.88E-001 Pa-m3/mole)

Group Method: 6.43E-006 atm-m3/mole (6.52E-001 Pa-m3/mole)

Exper Database: 7.73E-06 atm-m3/mole (7.83E-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: 2.804E-006 atm-m3/mole (2.841E-001 Pa-m3/mole)

VP: 5.27 mm Hg (source: MPBPVP)

WS: 2.3E+005 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.20 (exp database)

Log Kaw used: -3.500 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.700

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6033

Biowin2 (Non-Linear Model) : 0.6514

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7043 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6261 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4759

Biowin6 (MITI Non-Linear Model): 0.5412

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7237

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): 807 Pa (6.05 mm Hg)

Log Koa (Koawin est ): 4.700

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 3.72E-009

Octanol/air (Koa) model: 1.23E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.34E-007

Mackay model : 2.98E-007

Octanol/air (Koa) model: 9.84E-007

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 1.1019 E-12 cm3/molecule-sec

Half-Life = 9.707 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 116.480 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.16E-007 (Junge-Pankow, Mackay avg)

9.84E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 115.1 L/kg (MCI method)

Log Koc: 2.061 (MCI method)

Koc : 58.24 L/kg (Kow method)

Log Koc: 1.765 (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 = 0.459 (BCF = 2.876 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1528 days (HL = 0.07034 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.321 (BCF = 2.094)

Log BAF Arnot-Gobas method (upper trophic) = 0.321 (BAF = 2.094)

log Kow used: 1.20 (expkow database)

Volatilization from Water:

Henry LC: 7.73E-006 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 74.08 hours (3.087 days)

Half-Life from Model Lake : 889 hours (37.04 days)

Removal In Wastewater Treatment:

Total removal: 2.34 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.81 percent

Total to Air: 0.43 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.83 233 1000

Water 23.2 900 1000

Soil 73.8 1.8e+003 1000

Sediment 0.174 8.1e+003 0

Persistence Time: 941 hr

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