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CAS Number: 1802-20-6
SMILES : CCCCCc1cnccc1
CHEM : 3-pentylpyridine
MOL FOR: C10 H15 N1
MOL WT : 149.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 219.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.134 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 17.8 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2246
log Kow used: 3.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 990.55 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.42E-005 atm-m3/mole (2.45E+000 Pa-m3/mole)
Group Method: 2.81E-005 atm-m3/mole (2.85E+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: 1.172E-005 atm-m3/mole (1.187E+000 Pa-m3/mole)
VP: 0.134 mm Hg (source: MPBPVP)
WS: 2.25E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.32 (KowWin est)
Log Kaw used: -3.005 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.325
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6850
Biowin2 (Non-Linear Model) : 0.8419
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8787 (weeks )
Biowin4 (Primary Survey Model) : 3.8142 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3605
Biowin6 (MITI Non-Linear Model): 0.3592
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6543
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): 16.5 Pa (0.124 mm Hg)
Log Koa (Koawin est ): 6.325
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.81E-007
Octanol/air (Koa) model: 5.19E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.55E-006
Mackay model : 1.45E-005
Octanol/air (Koa) model: 4.15E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.2104 E-12 cm3/molecule-sec
Half-Life = 1.722 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.667 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.05E-005 (Junge-Pankow, Mackay avg)
4.15E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1329 L/kg (MCI method)
Log Koc: 3.123 (MCI method)
Koc : 866.7 L/kg (Kow method)
Log Koc: 2.938 (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 = 1.855 (BCF = 71.62 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5438 days (HL = 0.2859 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.887 (BCF = 77.13)
Log BAF Arnot-Gobas method (upper trophic) = 1.887 (BAF = 77.13)
log Kow used: 3.32 (estimated)
Volatilization from Water:
Henry LC: 2.81E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 26.7 hours (1.113 days)
Half-Life from Model Lake : 393.7 hours (16.4 days)
Removal In Wastewater Treatment:
Total removal: 10.86 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.31 percent
Total to Air: 1.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.83 41.3 1000
Water 22.9 360 1000
Soil 73.3 720 1000
Sediment 1.04 3.24e+003 0
Persistence Time: 468 hr