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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