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CAS Num: 066848-41-7

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

CHEM : 3-Cyclohexene-1-carbonitrile, 2,4-dimethyl-

MOL FOR: C9 H13 N1

MOL WT : 135.21

------------------------------ 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) = 2.87

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

Boiling Pt (deg C): 228.88 (Adapted Stein & Brown method)

Melting Pt (deg C): 9.71 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0829 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 11 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 167.2

log Kow used: 2.87 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1247.7 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.02E-004 atm-m3/mole (1.03E+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: 8.821E-005 atm-m3/mole (8.938E+000 Pa-m3/mole)

VP: 0.0829 mm Hg (source: MPBPVP)

WS: 167 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.87 (KowWin est)

Log Kaw used: -2.380 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.250

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9902

Biowin2 (Non-Linear Model) : 0.9968

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8180 (weeks )

Biowin4 (Primary Survey Model) : 3.5875 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4529

Biowin6 (MITI Non-Linear Model): 0.2969

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4423

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): 10.4 Pa (0.078 mm Hg)

Log Koa (Koawin est ): 5.250

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

Mackay model : 2.88E-007

Octanol/air (Koa) model: 4.37E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.04E-005

Mackay model : 2.31E-005

Octanol/air (Koa) model: 3.49E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 92.7090 E-12 cm3/molecule-sec

Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.384 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):

1.67E-005 (Junge-Pankow, Mackay avg)

3.49E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 251.9 L/kg (MCI method)

Log Koc: 2.401 (MCI method)

Koc : 803.1 L/kg (Kow method)

Log Koc: 2.905 (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 = 1.563 (BCF = 36.58 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0395 days (HL = 0.9131 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.818 (BCF = 65.7)

Log BAF Arnot-Gobas method (upper trophic) = 1.818 (BAF = 65.71)

log Kow used: 2.87 (estimated)

Volatilization from Water:

Henry LC: 0.000102 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.861 hours

Half-Life from Model Lake : 183.3 hours (7.636 days)

Removal In Wastewater Treatment:

Total removal: 9.40 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.47 percent

Total to Air: 4.82 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.078 0.52 1000

Water 23.3 360 1000

Soil 76.4 720 1000

Sediment 0.264 3.24e+003 0

Persistence Time: 406 hr

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