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CAS Number: 164462-16-2

SMILES : CC(C(=O)O([Na]))N(CC(=O)O([Na]))CC(=O)O([Na])

CHEM :

MOL FOR: C7 H8 N1 O6 Na3

MOL WT : 271.11

------------------------------ 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) = -9.66

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

Boiling Pt (deg C): 492.37 (Adapted Stein & Brown method)

Melting Pt (deg C): 200.88 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.95E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 7.94E-008 (Modified Grain method)

Subcooled liquid VP: 4.28E-008 mm Hg (25 deg C, Mod-Grain method)

: 5.7E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -9.66 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aliphatic Amines-acid

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

Bond Method : 1.60E-016 atm-m3/mole (1.62E-011 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: 2.123E-016 atm-m3/mole (2.151E-011 Pa-m3/mole)

VP: 5.95E-010 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

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

Log Kow used: -9.66 (KowWin est)

Log Kaw used: -14.184 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.524

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6627

Biowin2 (Non-Linear Model) : 0.4506

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.5848 (days-weeks )

Biowin4 (Primary Survey Model) : 4.4204 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6090

Biowin6 (MITI Non-Linear Model): 0.4864

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1281

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): 5.71E-006 Pa (4.28E-008 mm Hg)

Log Koa (Koawin est ): 4.524

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

Mackay model : 0.526

Octanol/air (Koa) model: 8.2E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.95

Mackay model : 0.977

Octanol/air (Koa) model: 6.56E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 77.1457 E-12 cm3/molecule-sec

Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.664 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.963 (Junge-Pankow, Mackay avg)

6.56E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 43.89 L/kg (MCI method)

Log Koc: 1.642 (MCI method)

Koc : 5.586E-006 L/kg (Kow method)

Log Koc: -5.253 (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) = -3.9552 days (HL = 0.0001109 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)

log Kow used: -3.39 (estimated)

Volatilization from Water:

Henry LC: 1.6E-016 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.025E+012 hours (2.51E+011 days)

Half-Life from Model Lake : 6.573E+013 hours (2.739E+012 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 1.41e-007 3.33 1000

Water 22.5 208 1000

Soil 77.5 416 1000

Sediment 0.074 1.87e+003 0

Persistence Time: 442 hr

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