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CAS Number:

SMILES : CC=Cc1ccncc1

CHEM : 4-[(1E)-1-propen-1-yl]pyridine

MOL FOR: C8 H9 N1

MOL WT : 119.17

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 2.12

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

Boiling Pt (deg C): 186.20 (Adapted Stein & Brown method)

Melting Pt (deg C): -2.65 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.714 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 95.1 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1567

log Kow used: 2.12 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 20750 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 5.67E-006 atm-m3/mole (5.74E-001 Pa-m3/mole)

Group Method: 3.08E-006 atm-m3/mole (3.12E-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: 7.145E-005 atm-m3/mole (7.239E+000 Pa-m3/mole)

VP: 0.714 mm Hg (source: MPBPVP)

WS: 1.57E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.12 (KowWin est)

Log Kaw used: -3.635 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.755

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5362

Biowin2 (Non-Linear Model) : 0.4203

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7217 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6571 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3698

Biowin6 (MITI Non-Linear Model): 0.3063

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8688

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): 86.5 Pa (0.649 mm Hg)

Log Koa (Koawin est ): 5.755

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

Mackay model : 3.47E-008

Octanol/air (Koa) model: 1.4E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.25E-006

Mackay model : 2.77E-006

Octanol/air (Koa) model: 1.12E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 56.8839 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 64.4839 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.256 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.990 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]

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

Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

2.01E-006 (Junge-Pankow, Mackay avg)

1.12E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 400 L/kg (MCI method)

Log Koc: 2.602 (MCI method)

Koc : 188 L/kg (Kow method)

Log Koc: 2.274 (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 = 1.065 (BCF = 11.62 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5852 days (HL = 0.2599 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.093 (BCF = 12.4)

Log BAF Arnot-Gobas method (upper trophic) = 1.093 (BAF = 12.4)

log Kow used: 2.12 (estimated)

Volatilization from Water:

Henry LC: 3.08E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 208.6 hours (8.693 days)

Half-Life from Model Lake : 2367 hours (98.64 days)

Removal In Wastewater Treatment:

Total removal: 2.54 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.27 percent

Total to Air: 0.17 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.102 2.13 1000

Water 19.6 900 1000

Soil 79.9 1.8e+003 1000

Sediment 0.435 8.1e+003 0

Persistence Time: 1e+003 hr

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