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CAS Num: 000579-93-1

SMILES : O=C(c2ccccc2)Nc1c(cccc1)C(=O)O


MOL FOR: C14 H11 N1 O3

MOL WT : 241.25

------------------------------ 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) = 3.59

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

Boiling Pt (deg C): 460.92 (Adapted Stein & Brown method)

Melting Pt (deg C): 194.35 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.37E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 5.82E-007 (Modified Grain method)

Subcooled liquid VP: 2.63E-007 mm Hg (25 deg C, Mod-Grain method)

: 3.51E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 22.61

log Kow used: 3.59 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 152.18 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Amides -acid

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

Bond Method : 2.46E-014 atm-m3/mole (2.49E-009 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: 6.135E-011 atm-m3/mole (6.217E-006 Pa-m3/mole)

VP: 4.37E-009 mm Hg (source: MPBPVP)

WS: 22.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.59 (KowWin est)

Log Kaw used: -11.998 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.588

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1478

Biowin2 (Non-Linear Model) : 0.9985

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7217 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7177 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5720

Biowin6 (MITI Non-Linear Model): 0.4933

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1069

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): 3.51E-005 Pa (2.63E-007 mm Hg)

Log Koa (Koawin est ): 15.588

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

Mackay model : 0.0856

Octanol/air (Koa) model: 951

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.756

Mackay model : 0.873

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.8949 E-12 cm3/molecule-sec

Half-Life = 1.551 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 18.615 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.814 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 23.63 L/kg (MCI method)

Log Koc: 1.373 (MCI method)

Koc : 77.73 L/kg (Kow method)

Log Koc: 1.891 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7081 days (HL = 0.1958 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.839 (BCF = 69.07)

Log BAF Arnot-Gobas method (upper trophic) = 1.839 (BAF = 69.07)

log Kow used: 3.59 (estimated)

Volatilization from Water:

Henry LC: 2.46E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.697E+010 hours (1.54E+009 days)

Half-Life from Model Lake : 4.033E+011 hours (1.68E+010 days)

Removal In Wastewater Treatment:

Total removal: 15.25 percent

Total biodegradation: 0.20 percent

Total sludge adsorption: 15.04 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 1.38e-006 37.2 1000

Water 27.7 900 1000

Soil 72.2 1.8e+003 1000

Sediment 0.0839 8.1e+003 0

Persistence Time: 1.3e+003 hr

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