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CAS Num: 056057-93-3
SMILES : n1c(C)ccc(C(C)=C)c1
CHEM : Pyridine, 2-methyl-5-(1-methylethenyl)-
MOL FOR: C9 H11 N1
MOL WT : 133.19
------------------------------ 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) = 2.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 193.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 5.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.506 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 67.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 362
log Kow used: 2.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5317.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.25E-006 atm-m3/mole (6.34E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.450E-004 atm-m3/mole (2.482E+001 Pa-m3/mole)
VP: 0.506 mm Hg (source: MPBPVP)
WS: 362 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.80 (KowWin est)
Log Kaw used: -3.593 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.393
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5842
Biowin2 (Non-Linear Model) : 0.5141
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6158 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5683 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3613
Biowin6 (MITI Non-Linear Model): 0.2621
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5925
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): 61.5 Pa (0.461 mm Hg)
Log Koa (Koawin est ): 6.393
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.88E-008
Octanol/air (Koa) model: 6.07E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.76E-006
Mackay model : 3.9E-006
Octanol/air (Koa) model: 4.85E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.5801 E-12 cm3/molecule-sec
Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.441 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Fraction sorbed to airborne particulates (phi):
2.83E-006 (Junge-Pankow, Mackay avg)
4.85E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 550.8 L/kg (MCI method)
Log Koc: 2.741 (MCI method)
Koc : 446.9 L/kg (Kow method)
Log Koc: 2.650 (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 = 1.515 (BCF = 32.75 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5870 days (HL = 0.2588 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.607 (BCF = 40.47)
Log BAF Arnot-Gobas method (upper trophic) = 1.607 (BAF = 40.47)
log Kow used: 2.80 (estimated)
Volatilization from Water:
Henry LC: 6.25E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 109.3 hours (4.554 days)
Half-Life from Model Lake : 1289 hours (53.71 days)
Removal In Wastewater Treatment:
Total removal: 4.64 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.19 percent
Total to Air: 0.34 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0696 1.43 1000
Water 18.8 900 1000
Soil 80.6 1.8e+003 1000
Sediment 0.571 8.1e+003 0
Persistence Time: 1.01e+003 hr