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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