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CAS Num: 000100-71-0

SMILES : n(c(ccc1)CC)c1

CHEM : Pyridine, 2-ethyl-

MOL FOR: C7 H9 N1

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) = 1.84

Log Kow (Exper. database match) = 1.69

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

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

Boiling Pt (deg C): 158.58 (Adapted Stein & Brown method)

Melting Pt (deg C): -13.81 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.28 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 570 (Mean VP of Antoine & Grain methods)

MP (exp database): -63.1 deg C

BP (exp database): 148.6 deg C

VP (exp database): 4.89E+00 mm Hg (6.52E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 7.992e+004

log Kow used: 1.69 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 3.4e+005 mg/L (-5 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 29045 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.03E-005 atm-m3/mole (1.05E+000 Pa-m3/mole)

Group Method: 1.28E-005 atm-m3/mole (1.30E+000 Pa-m3/mole)

Exper Database: 1.65E-05 atm-m3/mole (1.67E+000 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: 7.551E-006 atm-m3/mole (7.651E-001 Pa-m3/mole)

VP: 4.28 mm Hg (source: MPBPVP)

WS: 7.99E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.69 (exp database)

Log Kaw used: -3.171 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.861

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5966

Biowin2 (Non-Linear Model) : 0.6049

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6733 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6059 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3374

Biowin6 (MITI Non-Linear Model): 0.3425

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8941

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): 652 Pa (4.89 mm Hg)

Log Koa (Koawin est ): 4.861

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

Mackay model : 4.6E-009

Octanol/air (Koa) model: 1.78E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.66E-007

Mackay model : 3.68E-007

Octanol/air (Koa) model: 1.43E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 2.0207 E-12 cm3/molecule-sec

Half-Life = 5.293 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 63.519 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.67E-007 (Junge-Pankow, Mackay avg)

1.43E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 219.5 L/kg (MCI method)

Log Koc: 2.341 (MCI method)

Koc : 108.7 L/kg (Kow method)

Log Koc: 2.036 (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 = 0.782 (BCF = 6.054 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0424 days (HL = 0.0907 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.663 (BCF = 4.607)

Log BAF Arnot-Gobas method (upper trophic) = 0.663 (BAF = 4.607)

log Kow used: 1.69 (expkow database)

Volatilization from Water:

Henry LC: 1.65E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 37.79 hours (1.575 days)

Half-Life from Model Lake : 499 hours (20.79 days)

Removal In Wastewater Treatment:

Total removal: 2.94 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.93 percent

Total to Air: 0.91 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.43 127 1000

Water 20.2 900 1000

Soil 77.1 1.8e+003 1000

Sediment 0.258 8.1e+003 0

Persistence Time: 970 hr

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