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CAS Num: 000583-61-9
SMILES : n(c(c(cc1)C)C)c1
CHEM : Pyridine, 2,3-dimethyl-
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) = 1.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 158.57 (Adapted Stein & Brown method)
Melting Pt (deg C): -7.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.37 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 316 (Mean VP of Antoine & Grain methods)
BP (exp database): 161.2 deg C
VP (exp database): 2.69E+00 mm Hg (3.59E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.298e+004
log Kow used: 1.90 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2.6e+005 mg/L (17 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 29835 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.59E-006 atm-m3/mole (8.70E-001 Pa-m3/mole)
Group Method: 8.88E-006 atm-m3/mole (9.00E-001 Pa-m3/mole)
Exper Database: 7.22E-06 atm-m3/mole (7.32E-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: 6.307E-006 atm-m3/mole (6.391E-001 Pa-m3/mole)
VP: 2.37 mm Hg (source: MPBPVP)
WS: 5.3E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.90 (KowWin est)
Log Kaw used: -3.530 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.430
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6513
Biowin2 (Non-Linear Model) : 0.7317
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5985 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5373 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4674
Biowin6 (MITI Non-Linear Model): 0.4868
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4473
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): 359 Pa (2.69 mm Hg)
Log Koa (Koawin est ): 5.430
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.36E-009
Octanol/air (Koa) model: 6.61E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.02E-007
Mackay model : 6.69E-007
Octanol/air (Koa) model: 5.29E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.4561 E-12 cm3/molecule-sec
Half-Life = 7.346 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 88.149 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.86E-007 (Junge-Pankow, Mackay avg)
5.29E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 188.4 L/kg (MCI method)
Log Koc: 2.275 (MCI method)
Koc : 142 L/kg (Kow method)
Log Koc: 2.152 (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 = 0.920 (BCF = 8.318 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1494 days (HL = 0.0709 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.784 (BCF = 6.088)
Log BAF Arnot-Gobas method (upper trophic) = 0.784 (BAF = 6.088)
log Kow used: 1.90 (estimated)
Volatilization from Water:
Henry LC: 7.22E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 85 hours (3.542 days)
Half-Life from Model Lake : 1014 hours (42.25 days)
Removal In Wastewater Treatment:
Total removal: 2.56 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.06 percent
Total to Air: 0.40 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.46 176 1000
Water 21.1 900 1000
Soil 76.2 1.8e+003 1000
Sediment 0.235 8.1e+003 0
Persistence Time: 990 hr