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CAS Num: 000539-32-2
SMILES : n(cccc1CCCC)c1
CHEM : Pyridine, 3-butyl-
MOL FOR: C9 H13 N1
MOL WT : 135.21
------------------------------ 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) = 2.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 200.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 9.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.26 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 34.7 (Mean VP of Antoine & Grain methods)
BP (exp database): 206.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6761
log Kow used: 2.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3090.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.82E-005 atm-m3/mole (1.84E+000 Pa-m3/mole)
Group Method: 1.99E-005 atm-m3/mole (2.01E+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: 6.842E-006 atm-m3/mole (6.932E-001 Pa-m3/mole)
VP: 0.26 mm Hg (source: MPBPVP)
WS: 6.76E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.83 (KowWin est)
Log Kaw used: -3.128 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.958
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6917
Biowin2 (Non-Linear Model) : 0.8666
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9097 (weeks )
Biowin4 (Primary Survey Model) : 3.8345 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3528
Biowin6 (MITI Non-Linear Model): 0.3536
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6283
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): 31.9 Pa (0.239 mm Hg)
Log Koa (Koawin est ): 5.958
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.41E-008
Octanol/air (Koa) model: 2.23E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.4E-006
Mackay model : 7.53E-006
Octanol/air (Koa) model: 1.78E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.7974 E-12 cm3/molecule-sec
Half-Life = 2.230 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.755 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.47E-006 (Junge-Pankow, Mackay avg)
1.78E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 729 L/kg (MCI method)
Log Koc: 2.863 (MCI method)
Koc : 464.3 L/kg (Kow method)
Log Koc: 2.667 (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 = 1.531 (BCF = 33.96 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6830 days (HL = 0.2075 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.580 (BCF = 37.98)
Log BAF Arnot-Gobas method (upper trophic) = 1.580 (BAF = 37.98)
log Kow used: 2.83 (estimated)
Volatilization from Water:
Henry LC: 1.99E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 35.4 hours (1.475 days)
Half-Life from Model Lake : 483.7 hours (20.15 days)
Removal In Wastewater Treatment:
Total removal: 5.51 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.34 percent
Total to Air: 1.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.22 53.5 1000
Water 23.6 360 1000
Soil 72.6 720 1000
Sediment 0.635 3.24e+003 0
Persistence Time: 470 hr