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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