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CAS Number: 57105-48-3

SMILES : c1ccc2c(c1)c(cn2)CC(=O)NC(CCC(=O)O)C(=O)O


MOL FOR: C15 H16 N2 O5

MOL WT : 304.30

------------------------------ 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) = 0.32

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

Boiling Pt (deg C): 581.42 (Adapted Stein & Brown method)

Melting Pt (deg C): 250.63 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.89E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 1.05E-010 (Modified Grain method)

Subcooled liquid VP: 2.25E-010 mm Hg (25 deg C, Mod-Grain method)

: 2.99E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 300.4

log Kow used: 0.32 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 11847 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Amides -acid

Pyrazoles/Pyrroles -acid

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

Bond Method : 6.34E-022 atm-m3/mole (6.42E-017 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: 1.052E-015 atm-m3/mole (1.066E-010 Pa-m3/mole)

VP: 7.89E-013 mm Hg (source: MPBPVP)

WS: 300 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.32 (KowWin est)

Log Kaw used: -19.586 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 19.906

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0129

Biowin2 (Non-Linear Model) : 0.9624

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1268 (weeks )

Biowin4 (Primary Survey Model) : 4.3167 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3293

Biowin6 (MITI Non-Linear Model): 0.1337

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0711

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): 3E-008 Pa (2.25E-010 mm Hg)

Log Koa (Koawin est ): 19.906

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

Mackay model : 100

Octanol/air (Koa) model: 1.98E+007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 216.8527 E-12 cm3/molecule-sec

Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.592 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1556 L/kg (MCI method)

Log Koc: 3.192 (MCI method)

Koc : 2.028 L/kg (Kow method)

Log Koc: 0.307 (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) = -1.5999 days (HL = 0.02513 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.002 (BCF = 1.005)

Log BAF Arnot-Gobas method (upper trophic) = 0.002 (BAF = 1.005)

log Kow used: 0.32 (estimated)

Volatilization from Water:

Henry LC: 6.34E-022 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.611E+018 hours (6.712E+016 days)

Half-Life from Model Lake : 1.757E+019 hours (7.322E+017 days)

Removal In Wastewater Treatment:

Total removal: 1.86 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 7.36e-011 1.18 1000

Water 16.1 360 1000

Soil 83.1 720 1000

Sediment 0.839 3.24e+003 0

Persistence Time: 786 hr

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