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CAS Number: 68604-71-7
SMILES : OC(=O)(CC(CCC(=O)(O))(CCCCCC)C1=N(CCC(=O)(O([Na])))(O)CCN1CCOCCC(=O)(
O))
CHEM : Imidazolium compounds, 1-[2-(2-carboxyethoxy)ethyl]-1(or 3)-(2-carbox
yethyl)-4,5-dihydro-2-norcoco alkyl, hydroxides,di
MOL FOR: C23 H39 N2 O10 Na1
MOL WT : 526.56
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) = -5.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1081.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.87E-033 (Modified Grain method)
VP (Pa, 25 deg C) : 3.83E-031 (Modified Grain method)
Subcooled liquid VP: 1.47E-029 mm Hg (25 deg C, Mod-Grain method)
: 1.96E-027 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: -5.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 22.94 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.81E-038 atm-m3/mole (1.83E-033 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: 6.928E-037 atm-m3/mole (7.020E-032 Pa-m3/mole)
VP: 1E-030 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: -5.36 (KowWin est)
Log Kaw used: -36.131 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 30.771
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3752
Biowin2 (Non-Linear Model) : 0.0074
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6201 (days-weeks )
Biowin4 (Primary Survey Model) : 4.7679 (hours )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7272
Biowin6 (MITI Non-Linear Model): 0.3893
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2805
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): 1.96E-027 Pa (1.47E-029 mm Hg)
Log Koa (Koawin est ): 30.771
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.53E+021
Octanol/air (Koa) model: 1.45E+018
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 = 149.2494 E-12 cm3/molecule-sec
Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.860 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 : 1.103E+006 L/kg (MCI method)
Log Koc: 6.043 (MCI method)
Koc : 0.001084 L/kg (Kow method)
Log Koc: -2.965 (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) = -1.7349 days (HL = 0.01841 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8943)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8943)
log Kow used: -1.55 (estimated)
Volatilization from Water:
Henry LC: 1.81E-038 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.423E+034 hours (3.093E+033 days)
Half-Life from Model Lake : 8.097E+035 hours (3.374E+034 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 5.84e-008 1.72 1000
Water 6.18 208 1000
Soil 46.8 416 1000
Sediment 47 1.87e+003 0
Persistence Time: 813 hr