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CAS Num: 000100-47-0

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

CHEM : Benzonitrile

MOL FOR: C7 H5 N1

MOL WT : 103.12

------------------------------ 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) = 1.54

Log Kow (Exper. database match) = 1.56

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

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

Boiling Pt (deg C): 191.43 (Adapted Stein & Brown method)

Melting Pt (deg C): -7.49 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.561 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 74.8 (Mean VP of Antoine & Grain methods)

MP (exp database): -12.7 deg C

BP (exp database): 191.1 deg C

VP (exp database): 7.68E-01 mm Hg (1.02E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 2893

log Kow used: 1.56 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2000 mg/L (25 deg C)

Exper. Ref: RIDDICK,JA ET AL. (1986)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 522.21 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 5.21E-005 atm-m3/mole (5.27E+000 Pa-m3/mole)

Group Method: 4.45E-005 atm-m3/mole (4.51E+000 Pa-m3/mole)

Exper Database: 5.21E-05 atm-m3/mole (5.28E+000 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: 2.631E-005 atm-m3/mole (2.666E+000 Pa-m3/mole)

VP: 0.561 mm Hg (source: MPBPVP)

WS: 2.89E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.56 (exp database)

Log Kaw used: -2.672 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.232

Log Koa (experimental database): 4.460

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1335

Biowin2 (Non-Linear Model) : 0.9997

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9109 (weeks )

Biowin4 (Primary Survey Model) : 3.6386 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5181

Biowin6 (MITI Non-Linear Model): 0.5947

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5771

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 102 Pa (0.768 mm Hg)

Log Koa (Exp database): 4.460

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

Mackay model : 2.93E-008

Octanol/air (Koa) model: 7.08E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.06E-006

Mackay model : 2.34E-006

Octanol/air (Koa) model: 5.66E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 0.3443 E-12 cm3/molecule-sec

Half-Life = 31.067 Days (12-hr day; 1.5E6 OH/cm3)

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.7E-006 (Junge-Pankow, Mackay avg)

5.66E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 95.89 L/kg (MCI method)

Log Koc: 1.982 (MCI method)

Koc : 151.4 L/kg (Kow method)

Log Koc: 2.180 (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 = 0.696 (BCF = 4.969 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8669 days (HL = 0.1359 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.602 (BCF = 3.998)

Log BAF Arnot-Gobas method (upper trophic) = 0.602 (BAF = 3.998)

log Kow used: 1.56 (expkow database)

Volatilization from Water:

Henry LC: 5.21E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 12.45 hours

Half-Life from Model Lake : 220.9 hours (9.206 days)

Removal In Wastewater Treatment:

Total removal: 4.66 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.86 percent

Total to Air: 2.71 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 8.26 778 1000

Water 25.5 360 1000

Soil 66.1 720 1000

Sediment 0.145 3.24e+003 0

Persistence Time: 438 hr

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