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CAS Number: 134123-93-6

SMILES : CCc1ccc(cc1)CC(C)(C)C(#N)

CHEM : 3-(4-ethylphenyl)-2,2-dimethylpropanenitrile

MOL FOR: C13 H17 N1

MOL WT : 187.29

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.96

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

Boiling Pt (deg C): 296.64 (Adapted Stein & Brown method)

Melting Pt (deg C): 64.50 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000996 (Modified Grain method)

VP (Pa, 25 deg C) : 0.133 (Modified Grain method)

Subcooled liquid VP: 0.00233 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 11.37

log Kow used: 3.96 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 19.476 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 8.45E-006 atm-m3/mole (8.57E-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: 2.159E-005 atm-m3/mole (2.187E+000 Pa-m3/mole)

VP: 0.000996 mm Hg (source: MPBPVP)

WS: 11.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.96 (KowWin est)

Log Kaw used: -3.462 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.422

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8908

Biowin2 (Non-Linear Model) : 0.9882

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3411 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2218 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2169

Biowin6 (MITI Non-Linear Model): 0.1236

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3622

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): 0.311 Pa (0.00233 mm Hg)

Log Koa (Koawin est ): 7.422

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

Mackay model : 9.66E-006

Octanol/air (Koa) model: 6.49E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000349

Mackay model : 0.000772

Octanol/air (Koa) model: 0.000519

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.4875 E-12 cm3/molecule-sec

Half-Life = 1.260 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.122 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00056 (Junge-Pankow, Mackay avg)

0.000519 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2278 L/kg (MCI method)

Log Koc: 3.357 (MCI method)

Koc : 3219 L/kg (Kow method)

Log Koc: 3.508 (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 = 2.282 (BCF = 191.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1126 days (HL = 1.296 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.542 (BCF = 348.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.543 (BAF = 348.8)

log Kow used: 3.96 (estimated)

Volatilization from Water:

Henry LC: 8.45E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 96.22 hours (4.009 days)

Half-Life from Model Lake : 1164 hours (48.52 days)

Removal In Wastewater Treatment:

Total removal: 28.56 percent

Total biodegradation: 0.31 percent

Total sludge adsorption: 27.91 percent

Total to Air: 0.34 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.962 30.2 1000

Water 17 900 1000

Soil 79.8 1.8e+003 1000

Sediment 2.2 8.1e+003 0

Persistence Time: 1.08e+003 hr

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