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CAS Num: 004673-31-8
SMILES : n(cccc1CCC)c1
CHEM : Pyridine, 3-propyl-
MOL FOR: C8 H11 N1
MOL WT : 121.18
------------------------------ 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) = 2.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 179.83 (Adapted Stein & Brown method)
Melting Pt (deg C): -1.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.973 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 130 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.014e+004
log Kow used: 2.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9538.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.37E-005 atm-m3/mole (1.39E+000 Pa-m3/mole)
Group Method: 1.41E-005 atm-m3/mole (1.43E+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: 7.703E-006 atm-m3/mole (7.805E-001 Pa-m3/mole)
VP: 0.973 mm Hg (source: MPBPVP)
WS: 2.01E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.33 (KowWin est)
Log Kaw used: -3.252 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.582
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5900
Biowin2 (Non-Linear Model) : 0.5565
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6424 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5856 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3451
Biowin6 (MITI Non-Linear Model): 0.3480
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9201
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): 118 Pa (0.884 mm Hg)
Log Koa (Koawin est ): 5.582
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.55E-008
Octanol/air (Koa) model: 9.38E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.19E-007
Mackay model : 2.04E-006
Octanol/air (Koa) model: 7.5E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.3843 E-12 cm3/molecule-sec
Half-Life = 3.160 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 37.926 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.48E-006 (Junge-Pankow, Mackay avg)
7.5E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 400 L/kg (MCI method)
Log Koc: 2.602 (MCI method)
Koc : 245.6 L/kg (Kow method)
Log Koc: 2.390 (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 = 1.207 (BCF = 16.11 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8562 days (HL = 0.1392 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.194 (BCF = 15.62)
Log BAF Arnot-Gobas method (upper trophic) = 1.194 (BAF = 15.62)
log Kow used: 2.33 (estimated)
Volatilization from Water:
Henry LC: 1.41E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 46.83 hours (1.951 days)
Half-Life from Model Lake : 603.2 hours (25.13 days)
Removal In Wastewater Treatment:
Total removal: 3.45 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.58 percent
Total to Air: 0.77 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.83 75.8 1000
Water 18.8 900 1000
Soil 79 1.8e+003 1000
Sediment 0.417 8.1e+003 0
Persistence Time: 1.01e+003 hr