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CAS Number: 695-98-7
SMILES : n(cc(c1)C)c(c1C)C
CHEM : PYRIDINE, 2,3,5-TRIMETHYL-
MOL FOR: C8 H11 N1
MOL WT : 121.18
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 2.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 179.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.795 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 106 (Mean VP of Antoine & Grain methods)
BP (exp database): 184 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.614e+004
log Kow used: 2.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10065 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.48E-006 atm-m3/mole (9.60E-001 Pa-m3/mole)
Group Method: 9.52E-006 atm-m3/mole (9.64E-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: 7.854E-006 atm-m3/mole (7.958E-001 Pa-m3/mole)
VP: 0.795 mm Hg (source: MPBPVP)
WS: 1.61E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.45 (KowWin est)
Log Kaw used: -3.412 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.862
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6993
Biowin2 (Non-Linear Model) : 0.7992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4927 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4486 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4589
Biowin6 (MITI Non-Linear Model): 0.4327
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1710
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): 96.4 Pa (0.723 mm Hg)
Log Koa (Koawin est ): 5.862
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.11E-008
Octanol/air (Koa) model: 1.79E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.12E-006
Mackay model : 2.49E-006
Octanol/air (Koa) model: 1.43E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.4991 E-12 cm3/molecule-sec
Half-Life = 3.057 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 36.681 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.81E-006 (Junge-Pankow, Mackay avg)
1.43E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 302.3 L/kg (MCI method)
Log Koc: 2.480 (MCI method)
Koc : 286.2 L/kg (Kow method)
Log Koc: 2.457 (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 v3.01):
Log BCF from regression-based method = 1.281 (BCF = 19.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1926 days (HL = 0.06418 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.112 (BCF = 12.95)
Log BAF Arnot-Gobas method (upper trophic) = 1.112 (BAF = 12.95)
log Kow used: 2.45 (estimated)
Volatilization from Water:
Henry LC: 9.52E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 68.82 hours (2.868 days)
Half-Life from Model Lake : 843.1 hours (35.13 days)
Removal In Wastewater Treatment:
Total removal: 3.48 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.85 percent
Total to Air: 0.53 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.78 73.4 1000
Water 19.6 900 1000
Soil 78.2 1.8e+003 1000
Sediment 0.335 8.1e+003 0
Persistence Time: 1.01e+003 hr