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CAS Num: 000100-71-0
SMILES : n(c(ccc1)CC)c1
CHEM : Pyridine, 2-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) = 1.69
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): 4.28 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 570 (Mean VP of Antoine & Grain methods)
MP (exp database): -63.1 deg C
BP (exp database): 148.6 deg C
VP (exp database): 4.89E+00 mm Hg (6.52E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.992e+004
log Kow used: 1.69 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3.4e+005 mg/L (-5 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
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: 1.28E-005 atm-m3/mole (1.30E+000 Pa-m3/mole)
Exper Database: 1.65E-05 atm-m3/mole (1.67E+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: 7.551E-006 atm-m3/mole (7.651E-001 Pa-m3/mole)
VP: 4.28 mm Hg (source: MPBPVP)
WS: 7.99E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.69 (exp database)
Log Kaw used: -3.171 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.861
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): 652 Pa (4.89 mm Hg)
Log Koa (Koawin est ): 4.861
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.6E-009
Octanol/air (Koa) model: 1.78E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.66E-007
Mackay model : 3.68E-007
Octanol/air (Koa) model: 1.43E-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):
2.67E-007 (Junge-Pankow, Mackay avg)
1.43E-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 : 108.7 L/kg (Kow method)
Log Koc: 2.036 (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 = 0.782 (BCF = 6.054 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0424 days (HL = 0.0907 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.663 (BCF = 4.607)
Log BAF Arnot-Gobas method (upper trophic) = 0.663 (BAF = 4.607)
log Kow used: 1.69 (expkow database)
Volatilization from Water:
Henry LC: 1.65E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 37.79 hours (1.575 days)
Half-Life from Model Lake : 499 hours (20.79 days)
Removal In Wastewater Treatment:
Total removal: 2.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.93 percent
Total to Air: 0.91 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.43 127 1000
Water 20.2 900 1000
Soil 77.1 1.8e+003 1000
Sediment 0.258 8.1e+003 0
Persistence Time: 970 hr