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CAS Number: 69868-14-0
SMILES : N1(CCOCC(=O)O([Na]))(CC(=O)O)(O)C(CCCCCCCCCCCCCCCCC)=NCC1
CHEM : 1H-Imidazolium, 1-[2-(carboxymethoxy)ethyl]-1-(carboxymethyl)-2-hepta
decyl-4,5-dihydro-, hydroxide, disodium salt
MOL FOR: C26 H49 N2 O6 Na1
MOL WT : 508.68
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 991.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.61E-030 (Modified Grain method)
VP (Pa, 25 deg C) : 4.81E-028 (Modified Grain method)
Subcooled liquid VP: 1.85E-026 mm Hg (25 deg C, Mod-Grain method)
: 2.46E-024 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 144.1
log Kow used: 1.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00036059 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 : 1.90E-025 atm-m3/mole (1.93E-020 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: 1.677E-032 atm-m3/mole (1.699E-027 Pa-m3/mole)
VP: 3.61E-030 mm Hg (source: MPBPVP)
WS: 144 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.21 (KowWin est)
Log Kaw used: -23.110 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.320
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4223
Biowin2 (Non-Linear Model) : 0.0147
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1425 (weeks )
Biowin4 (Primary Survey Model) : 4.1760 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6469
Biowin6 (MITI Non-Linear Model): 0.4937
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3971
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): 2.47E-024 Pa (1.85E-026 mm Hg)
Log Koa (Koawin est ): 24.320
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.22E+018
Octanol/air (Koa) model: 5.13E+011
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 = 76.2952 E-12 cm3/molecule-sec
Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.682 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 : 5.643E+005 L/kg (MCI method)
Log Koc: 5.751 (MCI method)
Koc : 4.439 L/kg (Kow method)
Log Koc: 0.647 (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) = -0.1653 days (HL = 0.6835 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.419 (BCF = 262.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.419 (BAF = 262.5)
log Kow used: 4.44 (estimated)
Volatilization from Water:
Henry LC: 1.9E-025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.95E+021 hours (2.896E+020 days)
Half-Life from Model Lake : 7.582E+022 hours (3.159E+021 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 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 0.128 3.36 1000
Water 6.33 360 1000
Soil 36.3 720 1000
Sediment 57.2 3.24e+003 0
Persistence Time: 1.06e+003 hr