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CAS Num: 000536-75-4
SMILES : n(ccc(c1)CC)c1
CHEM : Pyridine, 4-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) = 1.65
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): 1.69 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 226 (Mean VP of Antoine & Grain methods)
MP (exp database): -90.5 deg C
BP (exp database): 168.3 deg C
VP (exp database): 2.27E+00 mm Hg (3.03E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.646e+004
log Kow used: 1.65 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.07e+005 mg/L (25 deg C)
Exper. Ref: KUHNE,R ET AL. (1995)
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: 9.96E-006 atm-m3/mole (1.01E+000 Pa-m3/mole)
Exper Database: 8.48E-06 atm-m3/mole (8.59E-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: 2.756E-006 atm-m3/mole (2.793E-001 Pa-m3/mole)
VP: 1.69 mm Hg (source: MPBPVP)
WS: 8.65E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.65 (exp database)
Log Kaw used: -3.460 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.110
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): 303 Pa (2.27 mm Hg)
Log Koa (Koawin est ): 5.110
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.91E-009
Octanol/air (Koa) model: 3.16E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.58E-007
Mackay model : 7.93E-007
Octanol/air (Koa) model: 2.53E-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):
5.75E-007 (Junge-Pankow, Mackay avg)
2.53E-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 : 103.3 L/kg (Kow method)
Log Koc: 2.014 (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 = 0.756 (BCF = 5.697 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0547 days (HL = 0.08817 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.632 (BCF = 4.281)
Log BAF Arnot-Gobas method (upper trophic) = 0.632 (BAF = 4.281)
log Kow used: 1.65 (expkow database)
Volatilization from Water:
Henry LC: 8.48E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 72.53 hours (3.022 days)
Half-Life from Model Lake : 878 hours (36.58 days)
Removal In Wastewater Treatment:
Total removal: 2.49 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 percent
Total to Air: 0.47 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.24 127 1000
Water 20.6 900 1000
Soil 76.9 1.8e+003 1000
Sediment 0.262 8.1e+003 0
Persistence Time: 993 hr