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CAS Number: 68929-04-4
SMILES : N1(CCC(=O)O([Na]))(CCOCCC(=O)O)(O)C(CCCCCCCCCCC)=NCC1
CHEM : 1H-Imidazolium, 1-[2-(2-carboxyethoxy)ethyl]-1-(2-carboxyethyl)-4,5-d
ihydro-2-undecyl-, hydroxide, disodium salt
MOL FOR: C22 H41 N2 O6 Na1
MOL WT : 452.57
------------------------------ 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) = -0.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 944.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.37E-028 (Modified Grain method)
VP (Pa, 25 deg C) : 1.83E-026 (Modified Grain method)
Subcooled liquid VP: 7.03E-025 mm Hg (25 deg C, Mod-Grain method)
: 9.37E-023 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.563e+004
log Kow used: -0.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.045116 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 : 4.34E-028 atm-m3/mole (4.40E-023 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: 5.220E-033 atm-m3/mole (5.289E-028 Pa-m3/mole)
VP: 1.37E-028 mm Hg (source: MPBPVP)
WS: 1.56E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.75 (KowWin est)
Log Kaw used: -25.751 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.001
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4490
Biowin2 (Non-Linear Model) : 0.0321
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2665 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2570 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6162
Biowin6 (MITI Non-Linear Model): 0.4692
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2932
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): 9.37E-023 Pa (7.03E-025 mm Hg)
Log Koa (Koawin est ): 25.001
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.2E+016
Octanol/air (Koa) model: 2.46E+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 = 80.0358 E-12 cm3/molecule-sec
Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.604 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 : 5.115E+004 L/kg (MCI method)
Log Koc: 4.709 (MCI method)
Koc : 0.3657 L/kg (Kow method)
Log Koc: -0.437 (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) = -0.7219 days (HL = 0.1897 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.337 (BCF = 21.73)
Log BAF Arnot-Gobas method (upper trophic) = 1.337 (BAF = 21.73)
log Kow used: 2.47 (estimated)
Volatilization from Water:
Henry LC: 4.34E-028 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.87E+024 hours (1.196E+023 days)
Half-Life from Model Lake : 3.131E+025 hours (1.305E+024 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.0402 3.21 1000
Water 15.5 208 1000
Soil 70.9 416 1000
Sediment 13.5 1.87e+003 0
Persistence Time: 501 hr