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CAS Number: 61791-08-0
SMILES : CCCCCCCCCCCC(=O)ON(CCO)(CCO)(CCOCCOCCOCCOCCOCCO)(H)
CHEM : Fatty acids, coco, reaction products with ethanolamine, ethoxylated
MOL FOR: C28 H59 N1 O10
MOL WT : 569.78
------------------------------ 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) = -0.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 804.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.23E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 1.63E-023 (Modified Grain method)
Subcooled liquid VP: 6.28E-022 mm Hg (25 deg C, Mod-Grain method)
: 8.38E-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): 322.5
log Kow used: -0.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2240.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.76E-029 atm-m3/mole (2.79E-024 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: 2.859E-028 atm-m3/mole (2.897E-023 Pa-m3/mole)
VP: 1.23E-025 mm Hg (source: MPBPVP)
WS: 323 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.12 (KowWin est)
Log Kaw used: -26.948 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.828
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.6759
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6749 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6344 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7838
Biowin6 (MITI Non-Linear Model): 0.4987
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2111
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 8.37E-020 Pa (6.28E-022 mm Hg)
Log Koa (Koawin est ): 26.828
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.58E+013
Octanol/air (Koa) model: 1.65E+014
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 = 147.3070 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.871 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 : 21.83 L/kg (MCI method)
Log Koc: 1.339 (MCI method)
Koc : 0.1942 L/kg (Kow method)
Log Koc: -0.712 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.157E+000 L/mol-sec
Kb Half-Life at pH 8: 6.931 days
Kb Half-Life at pH 7: 69.308 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) = -2.3590 days (HL = 0.004375 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.042 (BCF = 0.9076)
Log BAF Arnot-Gobas method (upper trophic) = -0.042 (BAF = 0.9076)
log Kow used: -0.12 (estimated)
Volatilization from Water:
Henry LC: 2.76E-029 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.064E+025 hours (2.11E+024 days)
Half-Life from Model Lake : 5.524E+026 hours (2.302E+025 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 1.31e-006 1.74 1000
Water 28.4 900 1000
Soil 71.5 1.8e+003 1000
Sediment 0.0836 8.1e+003 0
Persistence Time: 1.29e+003 hr