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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