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CAS Number: 68650-39-5
SMILES : O=C(O([Na]))CCC(CCCCCC)(C1=NCCN1(C(=O)(C))(O)CCOC(=O)(C))CC(=O)(O([Na
]))
CHEM : Imidazolium compounds, 1-[2-(carboxymethoxy)ethyl]-1-(carboxymethyl)-
4,5-dihydro-2-norcoco alkyl, hydroxides, inner sal
MOL FOR: C21 H34 N2 O8 Na2
MOL WT : 488.49
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) = -4.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 876.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.84E-026 (Modified Grain method)
VP (Pa, 25 deg C) : 3.79E-024 (Modified Grain method)
Subcooled liquid VP: 1.46E-022 mm Hg (25 deg C, Mod-Grain method)
: 1.94E-020 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.454e+005
log Kow used: -4.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.13907 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.59E-032 atm-m3/mole (5.67E-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: 5.285E-032 atm-m3/mole (5.355E-027 Pa-m3/mole)
VP: 2.84E-026 mm Hg (source: MPBPVP)
WS: 3.45E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -4.59 (KowWin est)
Log Kaw used: -29.641 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.051
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7800
Biowin2 (Non-Linear Model) : 0.8987
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1725 (weeks )
Biowin4 (Primary Survey Model) : 4.3221 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6889
Biowin6 (MITI Non-Linear Model): 0.4721
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0730
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): 1.95E-020 Pa (1.46E-022 mm Hg)
Log Koa (Koawin est ): 25.051
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.54E+014
Octanol/air (Koa) model: 2.76E+012
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 = 29.3329 E-12 cm3/molecule-sec
Half-Life = 0.365 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.376 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 : 3319 L/kg (MCI method)
Log Koc: 3.521 (MCI method)
Koc : 0.003035 L/kg (Kow method)
Log Koc: -2.518 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.825E-003 L/mol-sec
Kb Half-Life at pH 8: 5.742 years
Kb Half-Life at pH 7: 57.424 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -2.4387 days (HL = 0.003641 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.008 (BCF = 0.9806)
Log BAF Arnot-Gobas method (upper trophic) = -0.008 (BAF = 0.9806)
log Kow used: 0.67 (estimated)
Volatilization from Water:
Henry LC: 5.59E-032 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.315E+028 hours (9.645E+026 days)
Half-Life from Model Lake : 2.525E+029 hours (1.052E+028 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 1.87e-008 8.75 1000
Water 15.7 360 1000
Soil 82.6 720 1000
Sediment 1.65 3.24e+003 0
Persistence Time: 794 hr