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CAS Number: 18766-66-0

SMILES : C1C(NC(=CC1=CC(=O))C(=O)O)C(=O)O

CHEM :

MOL FOR: C9 H9 N1 O5

MOL WT : 211.18

------------------------------ 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) = -2.81

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

Boiling Pt (deg C): 448.96 (Adapted Stein & Brown method)

Melting Pt (deg C): 299.50 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.51E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 6.01E-008 (Modified Grain method)

Subcooled liquid VP: 5.22E-007 mm Hg (25 deg C, Mod-Grain method)

: 6.95E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 8.214e+004

log Kow used: -2.81 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aliphatic Amines-acid

Vinyl/Allyl Aldehydes-acid

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

Bond Method : 2.04E-016 atm-m3/mole (2.07E-011 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: 1.526E-015 atm-m3/mole (1.546E-010 Pa-m3/mole)

VP: 4.51E-010 mm Hg (source: MPBPVP)

WS: 8.21E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: -2.81 (KowWin est)

Log Kaw used: -14.079 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.269

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2309

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.5085 (days-weeks )

Biowin4 (Primary Survey Model) : 4.5541 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9354

Biowin6 (MITI Non-Linear Model): 0.7895

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.2819

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): 6.96E-005 Pa (5.22E-007 mm Hg)

Log Koa (Koawin est ): 11.269

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

Mackay model : 0.0431

Octanol/air (Koa) model: 0.0456

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.609

Mackay model : 0.775

Octanol/air (Koa) model: 0.785

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 117.2746 E-12 cm3/molecule-sec

Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.094 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.842400 E-17 cm3/molecule-sec

Half-Life = 1.360 Days (at 7E11 mol/cm3)

Half-Life = 32.650 Hrs

Fraction sorbed to airborne particulates (phi):

0.692 (Junge-Pankow, Mackay avg)

0.785 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 0.02131 L/kg (Kow method)

Log Koc: -1.671 (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) = -1.2224 days (HL = 0.05992 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)

log Kow used: -2.81 (estimated)

Volatilization from Water:

Henry LC: 2.04E-016 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.171E+012 hours (1.738E+011 days)

Half-Life from Model Lake : 4.55E+013 hours (1.896E+012 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 3.26e-008 2.05 1000

Water 28.1 208 1000

Soil 71.8 416 1000

Sediment 0.0592 1.87e+003 0

Persistence Time: 414 hr

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