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CAS Number: 4631-12-3

SMILES : c1ccc(cc1)C(=O)NC(CC(=O)O)C(=O)O

CHEM :

MOL FOR: C11 H11 N1 O5

MOL WT : 237.21

------------------------------ 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) = -0.46

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

Boiling Pt (deg C): 475.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 201.12 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.58E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 2.1E-007 (Modified Grain method)

Subcooled liquid VP: 1.14E-007 mm Hg (25 deg C, Mod-Grain method)

: 1.52E-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): 6.822e+004

log Kow used: -0.46 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.0987e+005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Amides -acid

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

Bond Method : 7.12E-018 atm-m3/mole (7.22E-013 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: 7.229E-015 atm-m3/mole (7.325E-010 Pa-m3/mole)

VP: 1.58E-009 mm Hg (source: MPBPVP)

WS: 6.82E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.46 (KowWin est)

Log Kaw used: -15.536 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.076

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1182

Biowin2 (Non-Linear Model) : 0.9956

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3720 (days-weeks )

Biowin4 (Primary Survey Model) : 4.4870 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5352

Biowin6 (MITI Non-Linear Model): 0.4410

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2429

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): 1.52E-005 Pa (1.14E-007 mm Hg)

Log Koa (Koawin est ): 15.076

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

Mackay model : 0.197

Octanol/air (Koa) model: 292

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.877

Mackay model : 0.94

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.5166 E-12 cm3/molecule-sec

Half-Life = 0.648 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.771 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.909 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 21.35 L/kg (MCI method)

Log Koc: 1.329 (MCI method)

Koc : 0.4469 L/kg (Kow method)

Log Koc: -0.350 (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) = -1.9863 days (HL = 0.01032 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.9039)

Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9039)

log Kow used: -0.46 (estimated)

Volatilization from Water:

Henry LC: 7.12E-018 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.266E+014 hours (5.277E+012 days)

Half-Life from Model Lake : 1.382E+015 hours (5.757E+013 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 2.57e-009 15.5 1000

Water 25.1 208 1000

Soil 74.9 416 1000

Sediment 0.0631 1.87e+003 0

Persistence Time: 429 hr

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