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CAS Num: 000583-58-4

SMILES : n(ccc(c1C)C)c1

CHEM : Pyridine, 3,4-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

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): 1.01 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 134 (Mean VP of Antoine & Grain methods)

MP (exp database): -11 deg C

BP (exp database): 179.1 deg C

VP (exp database): 1.24E+00 mm Hg (1.65E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 5.298e+004

log Kow used: 1.90 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 5.2e+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: 3.70E-06 atm-m3/mole (3.75E-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: 2.688E-006 atm-m3/mole (2.724E-001 Pa-m3/mole)

VP: 1.01 mm Hg (source: MPBPVP)

WS: 5.3E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.90 (KowWin est)

Log Kaw used: -3.820 (exp database)

Log Koa (KOAWIN v1.10 estimate): 5.720

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): 165 Pa (1.24 mm Hg)

Log Koa (Koawin est ): 5.720

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

Mackay model : 1.81E-008

Octanol/air (Koa) model: 1.29E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.55E-007

Mackay model : 1.45E-006

Octanol/air (Koa) model: 1.03E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 1.4561 E-12 cm3/molecule-sec

Half-Life = 7.346 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 88.149 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.05E-006 (Junge-Pankow, Mackay avg)

1.03E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 188.4 L/kg (MCI method)

Log Koc: 2.275 (MCI method)

Koc : 142 L/kg (Kow method)

Log Koc: 2.152 (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 = 0.920 (BCF = 8.318 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1494 days (HL = 0.0709 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.784 (BCF = 6.088)

Log BAF Arnot-Gobas method (upper trophic) = 0.784 (BAF = 6.088)

log Kow used: 1.90 (estimated)

Volatilization from Water:

Henry LC: 3.7E-006 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 164.9 hours (6.869 days)

Half-Life from Model Lake : 1885 hours (78.55 days)

Removal In Wastewater Treatment:

Total removal: 2.37 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.07 percent

Total to Air: 0.21 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.29 176 1000

Water 21.1 900 1000

Soil 76.4 1.8e+003 1000

Sediment 0.235 8.1e+003 0

Persistence Time: 1.01e+003 hr

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