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CAS Num: 000591-22-0

SMILES : n(cc(cc1C)C)c1

CHEM : Pyridine, 3,5-dimethyl-


MOL WT : 107.16

------------------------------ 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) = 1.90

Log Kow (Exper. database match) = 1.78

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

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

Boiling Pt (deg C): 158.57 (Adapted Stein & Brown method)

Melting Pt (deg C): -7.55 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.42 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 189 (Mean VP of Antoine & Grain methods)

MP (exp database): -6.6 deg C

BP (exp database): 172 deg C

VP (exp database): 1.74E+00 mm Hg (2.32E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 6.696e+004

log Kow used: 1.78 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 3.3e+004 mg/L (20 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 29835 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 8.59E-006 atm-m3/mole (8.70E-001 Pa-m3/mole)

Group Method: 6.89E-006 atm-m3/mole (6.99E-001 Pa-m3/mole)

Exper Database: 6.89E-06 atm-m3/mole (6.98E-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: 2.990E-006 atm-m3/mole (3.030E-001 Pa-m3/mole)

VP: 1.42 mm Hg (source: MPBPVP)

WS: 6.7E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.78 (exp database)

Log Kaw used: -3.550 (exp database)

Log Koa (KOAWIN v1.10 estimate): 5.330

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6513

Biowin2 (Non-Linear Model) : 0.7317

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5985 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5373 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4674

Biowin6 (MITI Non-Linear Model): 0.4868

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4473

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): 232 Pa (1.74 mm Hg)

Log Koa (Koawin est ): 5.330

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

Mackay model : 1.29E-008

Octanol/air (Koa) model: 5.25E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.67E-007

Mackay model : 1.03E-006

Octanol/air (Koa) model: 4.2E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 2.7936 E-12 cm3/molecule-sec

Half-Life = 3.829 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 45.945 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

7.51E-007 (Junge-Pankow, Mackay avg)

4.2E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 184.6 L/kg (MCI method)

Log Koc: 2.266 (MCI method)

Koc : 121.9 L/kg (Kow method)

Log Koc: 2.086 (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 = 0.841 (BCF = 6.941 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1860 days (HL = 0.06517 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.689 (BCF = 4.884)

Log BAF Arnot-Gobas method (upper trophic) = 0.689 (BAF = 4.884)

log Kow used: 1.78 (expkow database)

Volatilization from Water:

Henry LC: 6.89E-006 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 89.02 hours (3.709 days)

Half-Life from Model Lake : 1058 hours (44.08 days)

Removal In Wastewater Treatment:

Total removal: 2.47 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.99 percent

Total to Air: 0.39 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.99 91.9 1000

Water 21.3 900 1000

Soil 76.5 1.8e+003 1000

Sediment 0.233 8.1e+003 0

Persistence Time: 980 hr

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