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CAS Num: 038462-23-6

SMILES : n(ccc(c1)CCC=C(CCC=C(C)C)C)c1

CHEM : Pyridine, 4-(4,8-dimethyl-3,7-nonadienyl)-

MOL FOR: C16 H23 N1

MOL WT : 229.37

------------------------------ 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) = 5.95

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 318.31 (Adapted Stein & Brown method)

Melting Pt (deg C): 64.50 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000314 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0418 (Modified Grain method)

Subcooled liquid VP: 0.000734 mm Hg (25 deg C, Mod-Grain method)

: 0.0979 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 5.123

log Kow used: 5.95 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 12.066 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.43E-004 atm-m3/mole (1.45E+001 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: 1.850E-005 atm-m3/mole (1.874E+000 Pa-m3/mole)

VP: 0.000314 mm Hg (source: MPBPVP)

WS: 5.12 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 5.95 (KowWin est)

Log Kaw used: -2.233 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.183

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5384

Biowin2 (Non-Linear Model) : 0.2126

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4033 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4295 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1353

Biowin6 (MITI Non-Linear Model): 0.0575

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6658

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): 0.0979 Pa (0.000734 mm Hg)

Log Koa (Koawin est ): 8.183

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 3.07E-005

Octanol/air (Koa) model: 3.74E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00111

Mackay model : 0.00245

Octanol/air (Koa) model: 0.00298

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 179.7227 E-12 cm3/molecule-sec

Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.714 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec

Half-Life = 0.013 Days (at 7E11 mol/cm3)

Half-Life = 19.189 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00178 (Junge-Pankow, Mackay avg)

0.00298 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.604E+004 L/kg (MCI method)

Log Koc: 4.557 (MCI method)

Koc : 2.469E+004 L/kg (Kow method)

Log Koc: 4.393 (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 = 3.590 (BCF = 3887 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7125 days (HL = 5.158 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.231 (BCF = 1703)

Log BAF Arnot-Gobas method (upper trophic) = 3.542 (BAF = 3480)

log Kow used: 5.95 (estimated)

Volatilization from Water:

Henry LC: 1.41E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 64.43 hours (2.685 days)

Half-Life from Model Lake : 829.9 hours (34.58 days)

Removal In Wastewater Treatment:

Total removal: 91.93 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 91.15 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.00995 0.261 1000

Water 11.9 900 1000

Soil 64.8 1.8e+003 1000

Sediment 23.2 8.1e+003 0

Persistence Time: 1.33e+003 hr

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