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CAS Number:

SMILES : CC(C(C(=O)Nc1ccc(cc1)C(=O)O)NC2=C(C(=NCC(=O)Nc3ccc(cc3)C(=O)O)CC(C2)(

CO)O)OC)O

CHEM :

MOL FOR: C28 H32 N4 O10

MOL WT : 584.59

------------------------------ EPI SUMMARY (v4.11) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = -0.30

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

Boiling Pt (deg C): 940.99 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.48E-030 (Modified Grain method)

VP (Pa, 25 deg C) : 1.97E-028 (Modified Grain method)

Subcooled liquid VP: 7.57E-027 mm Hg (25 deg C, Mod-Grain method)

: 1.01E-024 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 17.77

log Kow used: -0.30 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 93786 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aliphatic Amines-acid

Schiff Bases-Azomethine-acid

Vinyl/Allyl Ethers-acid

Amides -acid

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

Bond Method : 6.98E-032 atm-m3/mole (7.08E-027 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: 6.406E-032 atm-m3/mole (6.491E-027 Pa-m3/mole)

VP: 1.48E-030 mm Hg (source: MPBPVP)

WS: 17.8 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.30 (KowWin est)

Log Kaw used: -29.545 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 29.245

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1833

Biowin2 (Non-Linear Model) : 0.9580

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0982 (months )

Biowin4 (Primary Survey Model) : 3.5697 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5083

Biowin6 (MITI Non-Linear Model): 0.0282

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.3595

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): 1.01E-024 Pa (7.57E-027 mm Hg)

Log Koa (Koawin est ): 29.245

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

Mackay model : 2.97E+018

Octanol/air (Koa) model: 4.32E+016

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 = 224.6140 E-12 cm3/molecule-sec

Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.571 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec

Half-Life = 0.201 Days (at 7E11 mol/cm3)

Half-Life = 4.836 Hrs

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 : 194.8 L/kg (MCI method)

Log Koc: 2.290 (MCI method)

Koc : 0.09593 L/kg (Kow method)

Log Koc: -1.018 (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) = -2.7313 days (HL = 0.001857 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.9028)

Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9028)

log Kow used: -0.30 (estimated)

Volatilization from Water:

Henry LC: 6.98E-032 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.028E+028 hours (8.45E+026 days)

Half-Life from Model Lake : 2.212E+029 hours (9.219E+027 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 0.000141 0.924 1000

Water 12.9 1.44e+003 1000

Soil 87 2.88e+003 1000

Sediment 0.157 1.3e+004 0

Persistence Time: 2.49e+003 hr

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