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CAS Num: 000108-99-6
SMILES : n(cccc1C)c1
CHEM : Pyridine, 3-methyl-
MOL FOR: C6 H7 N1
MOL WT : 93.13
------------------------------ 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) = 1.35
Log Kow (Exper. database match) = 1.20
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 136.41 (Adapted Stein & Brown method)
Melting Pt (deg C): -25.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.27 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 702 (Mean VP of Antoine & Grain methods)
MP (exp database): -18.1 deg C
BP (exp database): 144.1 deg C
VP (exp database): 6.05E+00 mm Hg (8.07E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.303e+005
log Kow used: 1.20 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: KIRK-OTHMER; 4th ed, 20:644 (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 86928 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.78E-006 atm-m3/mole (7.88E-001 Pa-m3/mole)
Group Method: 6.43E-006 atm-m3/mole (6.52E-001 Pa-m3/mole)
Exper Database: 7.73E-06 atm-m3/mole (7.83E-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: 2.804E-006 atm-m3/mole (2.841E-001 Pa-m3/mole)
VP: 5.27 mm Hg (source: MPBPVP)
WS: 2.3E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.20 (exp database)
Log Kaw used: -3.500 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.700
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6033
Biowin2 (Non-Linear Model) : 0.6514
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7043 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6261 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4759
Biowin6 (MITI Non-Linear Model): 0.5412
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7237
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): 807 Pa (6.05 mm Hg)
Log Koa (Koawin est ): 4.700
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.72E-009
Octanol/air (Koa) model: 1.23E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.34E-007
Mackay model : 2.98E-007
Octanol/air (Koa) model: 9.84E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.1019 E-12 cm3/molecule-sec
Half-Life = 9.707 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 116.480 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.16E-007 (Junge-Pankow, Mackay avg)
9.84E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 115.1 L/kg (MCI method)
Log Koc: 2.061 (MCI method)
Koc : 58.24 L/kg (Kow method)
Log Koc: 1.765 (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 = 0.459 (BCF = 2.876 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1528 days (HL = 0.07034 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.321 (BCF = 2.094)
Log BAF Arnot-Gobas method (upper trophic) = 0.321 (BAF = 2.094)
log Kow used: 1.20 (expkow database)
Volatilization from Water:
Henry LC: 7.73E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 74.08 hours (3.087 days)
Half-Life from Model Lake : 889 hours (37.04 days)
Removal In Wastewater Treatment:
Total removal: 2.34 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 percent
Total to Air: 0.43 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.83 233 1000
Water 23.2 900 1000
Soil 73.8 1.8e+003 1000
Sediment 0.174 8.1e+003 0
Persistence Time: 941 hr