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CAS Num: 068311-05-7
SMILES : C(#N)C(C(C=C(C1C2)C)C2C(C)C)C1
CHEM : Bicyclo[2.2.2]oct-5-ene-2-carbonitrile, 5-methyl-7-(1-methylethyl)-
MOL FOR: C13 H19 N1
MOL WT : 189.30
------------------------------ 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) = 4.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 283.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 49.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00281 (Modified Grain method)
VP (Pa, 25 deg C) : 0.374 (Modified Grain method)
Subcooled liquid VP: 0.00469 mm Hg (25 deg C, Mod-Grain method)
: 0.625 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.49
log Kow used: 4.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21.649 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.39E-004 atm-m3/mole (1.41E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.345E-005 atm-m3/mole (9.468E+000 Pa-m3/mole)
VP: 0.00281 mm Hg (source: MPBPVP)
WS: 7.49 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.16 (KowWin est)
Log Kaw used: -2.245 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.405
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9644
Biowin2 (Non-Linear Model) : 0.9931
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6985 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5094 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2666
Biowin6 (MITI Non-Linear Model): 0.0594
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2758
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): 0.625 Pa (0.00469 mm Hg)
Log Koa (Koawin est ): 6.405
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.8E-006
Octanol/air (Koa) model: 6.24E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000173
Mackay model : 0.000384
Octanol/air (Koa) model: 4.99E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 102.6207 E-12 cm3/molecule-sec
Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.251 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000278 (Junge-Pankow, Mackay avg)
4.99E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2446 L/kg (MCI method)
Log Koc: 3.388 (MCI method)
Koc : 4152 L/kg (Kow method)
Log Koc: 3.618 (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 = 2.414 (BCF = 259.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9448 days (HL = 8.807 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.026 (BCF = 1062)
Log BAF Arnot-Gobas method (upper trophic) = 3.045 (BAF = 1110)
log Kow used: 4.16 (estimated)
Volatilization from Water:
Henry LC: 0.000139 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.199 hours
Half-Life from Model Lake : 193.9 hours (8.079 days)
Removal In Wastewater Treatment:
Total removal: 41.00 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 36.64 percent
Total to Air: 4.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.034 0.509 1000
Water 12.8 900 1000
Soil 85.3 1.8e+003 1000
Sediment 1.79 8.1e+003 0
Persistence Time: 977 hr