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CAS Number: 124027-56-1

SMILES : c1cc(ccc1CC(C(=O)O)NC(=O)C=Cc2cc(c(cc2)O)O)O

CHEM :

MOL FOR: C18 H17 N1 O6

MOL WT : 343.34

------------------------------ 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) = 1.65

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

Boiling Pt (deg C): 608.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 263.25 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.24E-016 (Modified Grain method)

VP (Pa, 25 deg C) : 1.1E-013 (Modified Grain method)

Subcooled liquid VP: 3.35E-013 mm Hg (25 deg C, Mod-Grain method)

: 4.47E-011 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1015

log Kow used: 1.65 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 43347 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Acrylamides-acid

Phenols, Poly -acid

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

Bond Method : 1.04E-026 atm-m3/mole (1.05E-021 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: 3.668E-019 atm-m3/mole (3.716E-014 Pa-m3/mole)

VP: 8.24E-016 mm Hg (source: MPBPVP)

WS: 1.02E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.65 (KowWin est)

Log Kaw used: -24.371 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 26.021

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2690

Biowin2 (Non-Linear Model) : 0.9916

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8451 (weeks )

Biowin4 (Primary Survey Model) : 3.9939 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1547

Biowin6 (MITI Non-Linear Model): 0.0382

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4055

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): 4.47E-011 Pa (3.35E-013 mm Hg)

Log Koa (Koawin est ): 26.021

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

Mackay model : 6.72E+004

Octanol/air (Koa) model: 2.58E+013

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 = 96.8401 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 99.5001 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.325 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.290 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]

Reaction With Nitrate Radicals May Be Important!

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 : 4170 L/kg (MCI method)

Log Koc: 3.620 (MCI method)

Koc : 34.94 L/kg (Kow method)

Log Koc: 1.543 (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) = -2.6875 days (HL = 0.002053 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.219 (BCF = 1.657)

Log BAF Arnot-Gobas method (upper trophic) = 0.219 (BAF = 1.657)

log Kow used: 1.65 (estimated)

Volatilization from Water:

Henry LC: 1.04E-026 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.043E+023 hours (4.346E+021 days)

Half-Life from Model Lake : 1.138E+024 hours (4.742E+022 days)

Removal In Wastewater Treatment:

Total removal: 2.03 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.93 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 8.56e-013 2.41 1000

Water 15.6 360 1000

Soil 82.3 720 1000

Sediment 2.02 3.24e+003 0

Persistence Time: 797 hr

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