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CAS Number: 27876-24-0
SMILES : n1ccc(CCCCCC)cc1
CHEM : p-Hexylpyridine
MOL FOR: C11 H17 N1
MOL WT : 163.26
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.81
Log Kow (Exper. database match) = 4.35
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 238.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 31.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0422 (Modified Grain method)
VP (Pa, 25 deg C) : 5.62 (Modified Grain method)
Subcooled liquid VP: 0.0487 mm Hg (25 deg C, Mod-Grain method)
: 6.49 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 254.3
log Kow used: 4.35 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 314.68 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.21E-005 atm-m3/mole (3.25E+000 Pa-m3/mole)
Group Method: 3.97E-005 atm-m3/mole (4.02E+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: 3.565E-005 atm-m3/mole (3.612E+000 Pa-m3/mole)
VP: 0.0422 mm Hg (source: MPBPVP)
WS: 254 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.35 (exp database)
Log Kaw used: -2.882 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.232
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6783
Biowin2 (Non-Linear Model) : 0.8135
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8477 (weeks )
Biowin4 (Primary Survey Model) : 3.7940 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3682
Biowin6 (MITI Non-Linear Model): 0.3649
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6803
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): 6.49 Pa (0.0487 mm Hg)
Log Koa (Koawin est ): 7.232
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.62E-007
Octanol/air (Koa) model: 4.19E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.67E-005
Mackay model : 3.7E-005
Octanol/air (Koa) model: 0.000335
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.6235 E-12 cm3/molecule-sec
Half-Life = 1.403 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.836 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.68E-005 (Junge-Pankow, Mackay avg)
0.000335 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2421 L/kg (MCI method)
Log Koc: 3.384 (MCI method)
Koc : 3218 L/kg (Kow method)
Log Koc: 3.508 (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 = 2.537 (BCF = 344.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2379 days (HL = 0.5783 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.346 (BCF = 221.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.346 (BAF = 221.8)
log Kow used: 4.35 (expkow database)
Volatilization from Water:
Henry LC: 3.97E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 20.15 hours
Half-Life from Model Lake : 326.9 hours (13.62 days)
Removal In Wastewater Treatment:
Total removal: 48.72 percent
Total biodegradation: 0.46 percent
Total sludge adsorption: 47.21 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 2.55 33.7 1000
Water 22.1 360 1000
Soil 73.6 720 1000
Sediment 1.72 3.24e+003 0
Persistence Time: 468 hr