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CAS Number: 928765-97-3

SMILES : c1cc(c(cc1C=CC(=O)NCCc2cnc3c2cc(cc3)O)O)O

CHEM :

MOL FOR: C19 H18 N2 O4

MOL WT : 338.37

------------------------------ 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) = 2.11

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

Boiling Pt (deg C): 615.77 (Adapted Stein & Brown method)

Melting Pt (deg C): 266.68 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.47E-016 (Modified Grain method)

VP (Pa, 25 deg C) : 5.96E-014 (Modified Grain method)

Subcooled liquid VP: 2E-013 mm Hg (25 deg C, Mod-Grain method)

: 2.67E-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): 438.6

log Kow used: 2.11 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 772.56 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Acrylamides

Phenols, Poly

Pyrazoles/Pyrroles

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

Bond Method : 1.15E-026 atm-m3/mole (1.17E-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: 4.538E-019 atm-m3/mole (4.598E-014 Pa-m3/mole)

VP: 4.47E-016 mm Hg (source: MPBPVP)

WS: 439 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.11 (KowWin est)

Log Kaw used: -24.328 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 26.438

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1987

Biowin2 (Non-Linear Model) : 0.9852

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4915 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6155 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.0884

Biowin6 (MITI Non-Linear Model): 0.0244

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4005

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): 2.67E-011 Pa (2E-013 mm Hg)

Log Koa (Koawin est ): 26.438

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

Mackay model : 1.13E+005

Octanol/air (Koa) model: 6.73E+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 = 253.0895 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 255.7495 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.507 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.502 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 : 2.178E+005 L/kg (MCI method)

Log Koc: 5.338 (MCI method)

Koc : 369.1 L/kg (Kow method)

Log Koc: 2.567 (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 = 1.058 (BCF = 11.42 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.8479 days (HL = 0.001419 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.448 (BCF = 2.805)

Log BAF Arnot-Gobas method (upper trophic) = 0.448 (BAF = 2.805)

log Kow used: 2.11 (estimated)

Volatilization from Water:

Henry LC: 1.15E-026 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.365E+022 hours (3.902E+021 days)

Half-Life from Model Lake : 1.022E+024 hours (4.257E+022 days)

Removal In Wastewater Treatment:

Total removal: 2.36 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.26 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 4.21e-013 0.976 1000

Water 4.28 900 1000

Soil 53.8 1.8e+003 1000

Sediment 41.9 8.1e+003 0

Persistence Time: 3.06e+003 hr

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