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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