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CAS Num: 125352-06-9
SMILES : CC(CC2c(cccc3)c3CC2)c1ccncc1
CHEM : Pyridine, 4-ethenyl-, reaction products with 3a,4,7,7a-tetrahydrodime
thyl-4,7-methano-1H-indene
MOL FOR: C17 H19 N1
MOL WT : 237.35
------------------------------ 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) = 5.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 340.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 106.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.54E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00472 (Modified Grain method)
Subcooled liquid VP: 0.000221 mm Hg (25 deg C, Mod-Grain method)
: 0.0294 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 16.11
log Kow used: 5.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.6383 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.49E-007 atm-m3/mole (9.62E-002 Pa-m3/mole)
Group Method: 7.56E-008 atm-m3/mole (7.66E-003 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: 6.863E-007 atm-m3/mole (6.953E-002 Pa-m3/mole)
VP: 3.54E-005 mm Hg (source: MPBPVP)
WS: 16.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.31 (KowWin est)
Log Kaw used: -4.411 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.721
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6440
Biowin2 (Non-Linear Model) : 0.4333
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2359 (months )
Biowin4 (Primary Survey Model) : 3.2810 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0326
Biowin6 (MITI Non-Linear Model): 0.0607
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2556
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): 0.0295 Pa (0.000221 mm Hg)
Log Koa (Koawin est ): 9.721
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000102
Octanol/air (Koa) model: 0.00129
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00366
Mackay model : 0.00808
Octanol/air (Koa) model: 0.0936
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.1928 E-12 cm3/molecule-sec
Half-Life = 0.754 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.043 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00587 (Junge-Pankow, Mackay avg)
0.0936 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.976E+004 L/kg (MCI method)
Log Koc: 4.902 (MCI method)
Koc : 1.093E+004 L/kg (Kow method)
Log Koc: 4.039 (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 = 3.172 (BCF = 1485 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0316 days (HL = 0.9299 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.569 (BCF = 370.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.573 (BAF = 374.2)
log Kow used: 5.31 (estimated)
Volatilization from Water:
Henry LC: 7.56E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.193E+004 hours (497.2 days)
Half-Life from Model Lake : 1.303E+005 hours (5429 days)
Removal In Wastewater Treatment:
Total removal: 85.36 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 84.63 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.129 18.1 1000
Water 5.89 1.44e+003 1000
Soil 60.8 2.88e+003 1000
Sediment 33.2 1.3e+004 0
Persistence Time: 3.12e+003 hr