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CAS Num: 068084-04-8

SMILES : C(#N)C(CCC=C1CCC=C(C)C)C1

CHEM : 3-Cyclohexene-1-carbonitrile, 3-(4-methyl-3-pentenyl)-

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) = 4.75

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

Boiling Pt (deg C): 300.67 (Adapted Stein & Brown method)

Melting Pt (deg C): 37.76 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00144 (Modified Grain method)

VP (Pa, 25 deg C) : 0.193 (Modified Grain method)

Subcooled liquid VP: 0.00188 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2.349

log Kow used: 4.75 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 43.322 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.28E-004 atm-m3/mole (3.32E+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: 1.527E-004 atm-m3/mole (1.547E+001 Pa-m3/mole)

VP: 0.00144 mm Hg (source: MPBPVP)

WS: 2.35 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.75 (KowWin est)

Log Kaw used: -1.873 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.623

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) : 0.4043

Biowin6 (MITI Non-Linear Model): 0.2368

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2613

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): 0.251 Pa (0.00188 mm Hg)

Log Koa (Koawin est ): 6.623

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

Mackay model : 1.2E-005

Octanol/air (Koa) model: 1.03E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000432

Mackay model : 0.000957

Octanol/air (Koa) model: 8.24E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 180.6380 E-12 cm3/molecule-sec

Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.711 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):

0.000694 (Junge-Pankow, Mackay avg)

8.24E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2723 L/kg (MCI method)

Log Koc: 3.435 (MCI method)

Koc : 8803 L/kg (Kow method)

Log Koc: 3.945 (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 = 2.803 (BCF = 635.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.6302 days (HL = 4.268 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.123 (BCF = 1328)

Log BAF Arnot-Gobas method (upper trophic) = 3.144 (BAF = 1393)

log Kow used: 4.75 (estimated)

Volatilization from Water:

Henry LC: 0.000328 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.86 hours

Half-Life from Model Lake : 157.5 hours (6.561 days)

Removal In Wastewater Treatment:

Total removal: 70.30 percent

Total biodegradation: 0.58 percent

Total sludge adsorption: 65.83 percent

Total to Air: 3.88 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0201 0.261 1000

Water 11.2 900 1000

Soil 87 1.8e+003 1000

Sediment 1.74 8.1e+003 0

Persistence Time: 934 hr

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