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CAS Number: 14191-95-8

SMILES : Oc(ccc1CC(#N))cc1

CHEM : BENZENEACETONITRILE, 4-HYDROXY-

MOL FOR: C8 H7 N1 O1

MOL WT : 133.15

------------------------------ 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) = 1.08

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

Boiling Pt (deg C): 281.32 (Adapted Stein & Brown method)

Melting Pt (deg C): 70.37 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000712 (Modified Grain method)

VP (Pa, 25 deg C) : 0.095 (Modified Grain method)

Subcooled liquid VP: 0.00191 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2.197e+004

log Kow used: 1.08 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 75392 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

Benzyl Nitriles

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

Bond Method : 2.57E-010 atm-m3/mole (2.60E-005 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: 5.678E-009 atm-m3/mole (5.753E-004 Pa-m3/mole)

VP: 0.000712 mm Hg (source: MPBPVP)

WS: 2.2E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.08 (KowWin est)

Log Kaw used: -7.979 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.059

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1070

Biowin2 (Non-Linear Model) : 0.9987

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8789 (weeks )

Biowin4 (Primary Survey Model) : 3.6301 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4291

Biowin6 (MITI Non-Linear Model): 0.4403

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5278

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): 0.255 Pa (0.00191 mm Hg)

Log Koa (Koawin est ): 9.059

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

Mackay model : 1.18E-005

Octanol/air (Koa) model: 0.000281

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000425

Mackay model : 0.000942

Octanol/air (Koa) model: 0.022

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 20.0417 E-12 cm3/molecule-sec

Half-Life = 0.534 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.404 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000683 (Junge-Pankow, Mackay avg)

0.022 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 224.5 L/kg (MCI method)

Log Koc: 2.351 (MCI method)

Koc : 120.6 L/kg (Kow method)

Log Koc: 2.081 (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 = 0.381 (BCF = 2.404 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5632 days (HL = 0.02734 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.185 (BCF = 1.531)

Log BAF Arnot-Gobas method (upper trophic) = 0.185 (BAF = 1.531)

log Kow used: 1.08 (estimated)

Volatilization from Water:

Henry LC: 2.57E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.629E+006 hours (1.095E+005 days)

Half-Life from Model Lake : 2.868E+007 hours (1.195E+006 days)

Removal In Wastewater Treatment:

Total removal: 1.89 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.80 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.00456 12.8 1000

Water 17.6 360 1000

Soil 82.2 720 1000

Sediment 0.184 3.24e+003 0

Persistence Time: 763 hr

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