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CAS Number: 3669-32-7

SMILES : ONC(=O)C=Cc1ccccc1

CHEM :

MOL FOR: C9 H9 N1 O2

MOL WT : 163.18

------------------------------ 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) = 0.70

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

Boiling Pt (deg C): 373.11 (Adapted Stein & Brown method)

Melting Pt (deg C): 131.63 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.62E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 1.28E-005 (Modified Grain method)

Subcooled liquid VP: 1.13E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.00015 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.678e+004

log Kow used: 0.70 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 56451 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 5.29E-013 atm-m3/mole (5.36E-008 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: 1.231E-012 atm-m3/mole (1.247E-007 Pa-m3/mole)

VP: 9.62E-008 mm Hg (source: MPBPVP)

WS: 1.68E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.70 (KowWin est)

Log Kaw used: -10.665 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.365

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7980

Biowin2 (Non-Linear Model) : 0.9235

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8606 (weeks )

Biowin4 (Primary Survey Model) : 3.6172 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2802

Biowin6 (MITI Non-Linear Model): 0.1784

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4301

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): 0.000151 Pa (1.13E-006 mm Hg)

Log Koa (Koawin est ): 11.365

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

Mackay model : 0.0199

Octanol/air (Koa) model: 0.0569

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.418

Mackay model : 0.614

Octanol/air (Koa) model: 0.82

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 27.0732 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 29.7332 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 4.741 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 4.317 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.516 (Junge-Pankow, Mackay avg)

0.82 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 406.5 L/kg (MCI method)

Log Koc: 2.609 (MCI method)

Koc : 20.35 L/kg (Kow method)

Log Koc: 1.309 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2424 days (HL = 0.05722 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.100 (BCF = 1.259)

Log BAF Arnot-Gobas method (upper trophic) = 0.100 (BAF = 1.259)

log Kow used: 0.70 (estimated)

Volatilization from Water:

Henry LC: 5.29E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.414E+009 hours (5.891E+007 days)

Half-Life from Model Lake : 1.542E+010 hours (6.426E+008 days)

Removal In Wastewater Treatment:

Total removal: 1.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 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 1.7e-005 6.96 1000

Water 16.9 360 1000

Soil 82.8 720 1000

Sediment 0.28 3.24e+003 0

Persistence Time: 774 hr

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