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CAS Number: 3401-73-8

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

[Na]))CC(=O)O([Na])

CHEM : L-Aspartic acid, N-(3-carboxy-1-oxo-2-sulfopropyl)-N-octadecyl-, tetr

asodium salt

MOL FOR: C26 H43 N1 O10 S1 Na4

MOL WT : 653.65

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

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

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

Physical Property Inputs:

------------------------------ EPI SUMMARY (v3.20) --------------------------

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 2.37

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

Boiling Pt (deg C): 845.63 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 3.55E-021 (Modified Grain method)

VP (Pa, 25 deg C) : 4.73E-019 (Modified Grain method)

Subcooled liquid VP: 1.82E-017 mm Hg (25 deg C, Mod-Grain method)

: 2.42E-015 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.06023

log Kow used: 2.37 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0085474 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Amides -acid

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

Bond Method : 1.67E-026 atm-m3/mole (1.70E-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: 5.069E-020 atm-m3/mole (5.136E-015 Pa-m3/mole)

VP: 3.55E-021 mm Hg (source: MPBPVP)

WS: 0.0602 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.37 (KowWin est)

Log Kaw used: -24.166 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 26.536

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1232

Biowin2 (Non-Linear Model) : 0.9997

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4795 (days-weeks )

Biowin4 (Primary Survey Model) : 4.8399 (hours )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5372

Biowin6 (MITI Non-Linear Model): 0.1771

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5933

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): 2.43E-015 Pa (1.82E-017 mm Hg)

Log Koa (Koawin est ): 26.536

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

Mackay model : 1.24E+009

Octanol/air (Koa) model: 8.43E+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 = 48.5298 E-12 cm3/molecule-sec

Half-Life = 0.220 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.645 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 : 7.23E+004 L/kg (MCI method)

Log Koc: 4.859 (MCI method)

Koc : 26.26 L/kg (Kow method)

Log Koc: 1.419 (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 = 1.850 (BCF = 70.79 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.7575 days (HL = 0.01748 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.087 (BCF = 12.22)

Log BAF Arnot-Gobas method (upper trophic) = 1.087 (BAF = 12.22)

log Kow used: 5.33 (estimated)

Volatilization from Water:

Henry LC: 1.67E-026 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.963E+022 hours (3.735E+021 days)

Half-Life from Model Lake : 9.778E+023 hours (4.074E+022 days)

Removal In Wastewater Treatment:

Total removal: 2.78 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.68 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 6.45e-008 5.29 1000

Water 13.9 208 1000

Soil 69.3 416 1000

Sediment 16.7 1.87e+003 0

Persistence Time: 548 hr

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