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CAS Number: 68411-96-1
SMILES : CCCCCCCCCCCC(=O)N(C)CC(=O)ON(H)(CCO)(CCO)CCO
CHEM : Glycine, N-methyl-, N-coco acyl derivs., compds. with triethanolamine
MOL FOR: C21 H44 N2 O6
MOL WT : 420.59
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 0.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 719.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 314.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.73E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 4.97E-020 (Modified Grain method)
Subcooled liquid VP: 6.77E-019 mm Hg (25 deg C, Mod-Grain method)
: 9.03E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 975.6
log Kow used: 0.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1199.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.45E-025 atm-m3/mole (4.50E-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: 2.116E-025 atm-m3/mole (2.144E-020 Pa-m3/mole)
VP: 3.73E-022 mm Hg (source: MPBPVP)
WS: 976 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.43 (KowWin est)
Log Kaw used: -22.740 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.170
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3421
Biowin2 (Non-Linear Model) : 0.9928
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9938 (weeks )
Biowin4 (Primary Survey Model) : 4.1038 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9025
Biowin6 (MITI Non-Linear Model): 0.8673
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1938
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): 9.03E-017 Pa (6.77E-019 mm Hg)
Log Koa (Koawin est ): 23.170
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.32E+010
Octanol/air (Koa) model: 3.63E+010
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 = 77.8289 E-12 cm3/molecule-sec
Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.649 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 : 34.31 L/kg (MCI method)
Log Koc: 1.535 (MCI method)
Koc : 0.9955 L/kg (Kow method)
Log Koc: -0.002 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.333E+001 L/mol-sec
Kb Half-Life at pH 8: 8.253 hours
Kb Half-Life at pH 7: 3.439 days
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -2.3273 days (HL = 0.004707 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.025 (BCF = 0.9444)
Log BAF Arnot-Gobas method (upper trophic) = -0.025 (BAF = 0.9444)
log Kow used: 0.43 (estimated)
Volatilization from Water:
Henry LC: 4.45E-025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.698E+021 hours (1.124E+020 days)
Half-Life from Model Lake : 2.944E+022 hours (1.226E+021 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 2.84e-005 3.3 1000
Water 23.7 360 1000
Soil 76.2 720 1000
Sediment 0.0771 3.24e+003 0
Persistence Time: 701 hr