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CAS Num: 056057-93-3

SMILES : n1c(C)ccc(C(C)=C)c1

CHEM : Pyridine, 2-methyl-5-(1-methylethenyl)-

MOL FOR: C9 H11 N1

MOL WT : 133.19

------------------------------ 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) = 2.80

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

Boiling Pt (deg C): 193.21 (Adapted Stein & Brown method)

Melting Pt (deg C): 5.97 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.506 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 67.4 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 362

log Kow used: 2.80 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5317.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 6.25E-006 atm-m3/mole (6.34E-001 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.450E-004 atm-m3/mole (2.482E+001 Pa-m3/mole)

VP: 0.506 mm Hg (source: MPBPVP)

WS: 362 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.80 (KowWin est)

Log Kaw used: -3.593 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.393

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5842

Biowin2 (Non-Linear Model) : 0.5141

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6158 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5683 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3613

Biowin6 (MITI Non-Linear Model): 0.2621

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5925

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): 61.5 Pa (0.461 mm Hg)

Log Koa (Koawin est ): 6.393

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

Mackay model : 4.88E-008

Octanol/air (Koa) model: 6.07E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.76E-006

Mackay model : 3.9E-006

Octanol/air (Koa) model: 4.85E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 52.5801 E-12 cm3/molecule-sec

Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.441 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec

Half-Life = 0.084 Days (at 7E11 mol/cm3)

Half-Life = 2.015 Hrs

Fraction sorbed to airborne particulates (phi):

2.83E-006 (Junge-Pankow, Mackay avg)

4.85E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 550.8 L/kg (MCI method)

Log Koc: 2.741 (MCI method)

Koc : 446.9 L/kg (Kow method)

Log Koc: 2.650 (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 = 1.515 (BCF = 32.75 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5870 days (HL = 0.2588 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.607 (BCF = 40.47)

Log BAF Arnot-Gobas method (upper trophic) = 1.607 (BAF = 40.47)

log Kow used: 2.80 (estimated)

Volatilization from Water:

Henry LC: 6.25E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 109.3 hours (4.554 days)

Half-Life from Model Lake : 1289 hours (53.71 days)

Removal In Wastewater Treatment:

Total removal: 4.64 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.19 percent

Total to Air: 0.34 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0696 1.43 1000

Water 18.8 900 1000

Soil 80.6 1.8e+003 1000

Sediment 0.571 8.1e+003 0

Persistence Time: 1.01e+003 hr

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