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CAS Number: 645-59-0

SMILES : C(#N)CCc(cccc1)c1

CHEM : Benzenepropanenitrile

MOL FOR: C9 H9 N1

MOL WT : 131.18

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 2.05

Log Kow (Exper. database match) = 1.72

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 247.89 (Adapted Stein & Brown method)

Melting Pt (deg C): 20.26 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0151 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.01 (Mean VP of Antoine & Grain methods)

MP (exp database): -1 deg C

BP (exp database): 261 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1679

log Kow used: 1.72 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 758.79 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 3.27E-006 atm-m3/mole (3.32E-001 Pa-m3/mole)

Group Method: 7.92E-007 atm-m3/mole (8.02E-002 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.552E-006 atm-m3/mole (1.573E-001 Pa-m3/mole)

VP: 0.0151 mm Hg (source: MPBPVP)

WS: 1.68E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.72 (exp database)

Log Kaw used: -3.874 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.594

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1749

Biowin2 (Non-Linear Model) : 0.9997

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7741 (weeks )

Biowin4 (Primary Survey Model) : 3.5296 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4283

Biowin6 (MITI Non-Linear Model): 0.4696

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4813

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): 2.01 Pa (0.0151 mm Hg)

Log Koa (Koawin est ): 5.594

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

Mackay model : 1.49E-006

Octanol/air (Koa) model: 9.64E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.38E-005

Mackay model : 0.000119

Octanol/air (Koa) model: 7.71E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 5.1754 E-12 cm3/molecule-sec

Half-Life = 2.067 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 24.800 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

8.65E-005 (Junge-Pankow, Mackay avg)

7.71E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 318.5 L/kg (MCI method)

Log Koc: 2.503 (MCI method)

Koc : 185.6 L/kg (Kow method)

Log Koc: 2.269 (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 v3.01):

Log BCF from regression-based method = 0.802 (BCF = 6.337 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0239 days (HL = 0.09465 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.690 (BCF = 4.895)

Log BAF Arnot-Gobas method (upper trophic) = 0.690 (BAF = 4.895)

log Kow used: 1.72 (expkow database)

Volatilization from Water:

Henry LC: 7.92E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 847.9 hours (35.33 days)

Half-Life from Model Lake : 9345 hours (389.4 days)

Removal In Wastewater Treatment:

Total removal: 2.10 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.96 percent

Total to Air: 0.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.4 49.6 1000

Water 23.9 360 1000

Soil 73.3 720 1000

Sediment 0.327 3.24e+003 0

Persistence Time: 505 hr

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