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CAS Number: 3508-98-3

SMILES : CCCCC(C(#N))c1ccccc1

CHEM : 2-phenylhexanenitrile

MOL FOR: C12 H15 N1

MOL WT : 173.26

------------------------------ 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) = 3.45

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

Boiling Pt (deg C): 287.49 (Adapted Stein & Brown method)

Melting Pt (deg C): 41.23 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0027 (Modified Grain method)

VP (Pa, 25 deg C) : 0.359 (Modified Grain method)

Subcooled liquid VP: 0.00378 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 36.25

log Kow used: 3.45 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 41.129 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Benzyl Nitriles

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

Bond Method : 7.66E-006 atm-m3/mole (7.76E-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: 1.698E-005 atm-m3/mole (1.721E+000 Pa-m3/mole)

VP: 0.0027 mm Hg (source: MPBPVP)

WS: 36.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.45 (KowWin est)

Log Kaw used: -3.504 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.954

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2086

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0543 (weeks )

Biowin4 (Primary Survey Model) : 3.8065 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4483

Biowin6 (MITI Non-Linear Model): 0.4822

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2909

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): 0.504 Pa (0.00378 mm Hg)

Log Koa (Koawin est ): 6.954

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

Mackay model : 5.95E-006

Octanol/air (Koa) model: 2.21E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000215

Mackay model : 0.000476

Octanol/air (Koa) model: 0.000177

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.2215 E-12 cm3/molecule-sec

Half-Life = 1.160 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.919 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000345 (Junge-Pankow, Mackay avg)

0.000177 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1812 L/kg (MCI method)

Log Koc: 3.258 (MCI method)

Koc : 1681 L/kg (Kow method)

Log Koc: 3.226 (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 = 1.945 (BCF = 88.19 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5760 days (HL = 0.2655 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.910 (BCF = 81.26)

Log BAF Arnot-Gobas method (upper trophic) = 1.910 (BAF = 81.27)

log Kow used: 3.45 (estimated)

Volatilization from Water:

Henry LC: 7.66E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 102 hours (4.248 days)

Half-Life from Model Lake : 1223 hours (50.94 days)

Removal In Wastewater Treatment:

Total removal: 12.30 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 11.74 percent

Total to Air: 0.38 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.01 27.8 1000

Water 23.7 360 1000

Soil 72.9 720 1000

Sediment 1.42 3.24e+003 0

Persistence Time: 476 hr

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