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CAS Number: 100-69-6
SMILES : n(c(ccc1)C=C)c1
CHEM : Pyridine, 2-ethenyl-
MOL FOR: C7 H7 N1
MOL WT : 105.14
------------------------------ 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) = 1.71
Log Kow (Exper. database match) = 1.54
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 156.95 (Adapted Stein & Brown method)
Melting Pt (deg C): -15.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.57 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 343 (Mean VP of Antoine & Grain methods)
BP (exp database): 159.5 deg C
VP (exp database): 2.78E+00 mm Hg (3.71E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5460
log Kow used: 1.54 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.75e+004 mg/L (20 deg C)
Exper. Ref: GOE,GL (1982)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 29487 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.62E-006 atm-m3/mole (3.66E-001 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.40E-05 atm-m3/mole (1.42E+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: 6.512E-005 atm-m3/mole (6.598E+000 Pa-m3/mole)
VP: 2.57 mm Hg (source: MPBPVP)
WS: 5.46E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.54 (exp database)
Log Kaw used: -3.242 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.782
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5429
Biowin2 (Non-Linear Model) : 0.4694
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7527 (weeks )
Biowin4 (Primary Survey Model) : 3.6773 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4173
Biowin6 (MITI Non-Linear Model): 0.4005
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8749
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): 371 Pa (2.78 mm Hg)
Log Koa (Koawin est ): 4.782
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.09E-009
Octanol/air (Koa) model: 1.49E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.92E-007
Mackay model : 6.47E-007
Octanol/air (Koa) model: 1.19E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.6479 E-12 cm3/molecule-sec
Half-Life = 0.401 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.817 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Fraction sorbed to airborne particulates (phi):
4.7E-007 (Junge-Pankow, Mackay avg)
1.19E-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 : 89.8 L/kg (Kow method)
Log Koc: 1.953 (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 = 0.683 (BCF = 4.82 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8734 days (HL = 0.1338 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.586 (BCF = 3.856)
Log BAF Arnot-Gobas method (upper trophic) = 0.586 (BAF = 3.856)
log Kow used: 1.54 (expkow database)
Volatilization from Water:
Henry LC: 1.4E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 43.93 hours (1.83 days)
Half-Life from Model Lake : 565.2 hours (23.55 days)
Removal In Wastewater Treatment:
Total removal: 2.75 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.88 percent
Total to Air: 0.78 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.401 3.65 1000
Water 25.8 360 1000
Soil 73.6 720 1000
Sediment 0.264 3.24e+003 0
Persistence Time: 442 hr