This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 100-43-6
SMILES : n(ccc(c1)C=C)c1
CHEM : Pyridine, 4-ethenyl-
MOL FOR: C7 H7 N1
MOL WT : 105.14
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 1.71
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): 2.9 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 387 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 121 @ 150 mm Hg deg C
VP (exp database): 1.70E+00 mm Hg (2.27E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3935
log Kow used: 1.71 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2.91e+004 mg/L (20 deg C)
Exper. Ref: GOE,GL (1978)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 29487 mg/L
ECOSAR Class Program (ECOSAR v1.11):
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: 3.15E-006 atm-m3/mole (3.19E-001 Pa-m3/mole)
Exper Database: 8.08E-06 atm-m3/mole (8.19E-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: 1.020E-004 atm-m3/mole (1.033E+001 Pa-m3/mole)
VP: 2.9 mm Hg (source: MPBPVP)
WS: 3.94E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.71 (KowWin est)
Log Kaw used: -3.481 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.191
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): 227 Pa (1.7 mm Hg)
Log Koa (Koawin est ): 5.191
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.32E-008
Octanol/air (Koa) model: 3.81E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.78E-007
Mackay model : 1.06E-006
Octanol/air (Koa) model: 3.05E-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):
7.68E-007 (Junge-Pankow, Mackay avg)
3.05E-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 : 111.5 L/kg (Kow method)
Log Koc: 2.047 (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 v3.01):
Log BCF from regression-based method = 0.793 (BCF = 6.208 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8223 days (HL = 0.1506 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.720 (BCF = 5.244)
Log BAF Arnot-Gobas method (upper trophic) = 0.720 (BAF = 5.244)
log Kow used: 1.71 (estimated)
Volatilization from Water:
Henry LC: 8.08E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 75.35 hours (3.139 days)
Half-Life from Model Lake : 907.9 hours (37.83 days)
Removal In Wastewater Treatment:
Total removal: 2.50 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.95 percent
Total to Air: 0.45 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.573 5.55 1000
Water 26 360 1000
Soil 73.2 720 1000
Sediment 0.266 3.24e+003 0
Persistence Time: 447 hr