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CAS Num: 068311-05-7


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

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