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CAS Num: 001129-69-7
SMILES : n(ccc1)c(c1)CCCCCC
CHEM : PYRIDINE, 2-HEXYL-
MOL FOR: C11 H17 N1
MOL WT : 163.26
------------------------------ 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) = 3.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN 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 v1.41):
Water Solubility at 25 deg C (mg/L): 739.4
log Kow used: 3.81 (estimated)
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: 5.11E-005 atm-m3/mole (5.18E+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: 1.226E-005 atm-m3/mole (1.242E+000 Pa-m3/mole)
VP: 0.0422 mm Hg (source: MPBPVP)
WS: 739 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.81 (KowWin est)
Log Kaw used: -2.882 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.692
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 ): 6.692
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.62E-007
Octanol/air (Koa) model: 1.21E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.67E-005
Mackay model : 3.7E-005
Octanol/air (Koa) model: 9.66E-005
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)
9.66E-005 (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 : 1618 L/kg (Kow method)
Log Koc: 3.209 (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 = 2.179 (BCF = 151 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4047 days (HL = 0.3939 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.127 (BCF = 133.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.127 (BAF = 133.8)
log Kow used: 3.81 (estimated)
Volatilization from Water:
Henry LC: 5.11E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 15.94 hours
Half-Life from Model Lake : 281.1 hours (11.71 days)
Removal In Wastewater Treatment:
Total removal: 24.03 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 21.70 percent
Total to Air: 2.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.62 33.7 1000
Water 21.7 360 1000
Soil 74 720 1000
Sediment 1.69 3.24e+003 0
Persistence Time: 465 hr