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CAS Number: 68989-03-7
SMILES : CCCCCCCCCCCCN(C)(CCO)(CCOCCOCCOCCOCCOCCO)OS(=O)(=O)OC
CHEM : Quaternary ammonium compounds, coco alkylbis(hydroxyethyl)methyl, eth
oxylated, Me sulfates (salts)
MOL FOR: C28 H61 N1 O11 S1
MOL WT : 619.86
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 0.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 840.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.4E-026 (Modified Grain method)
VP (Pa, 25 deg C) : 7.21E-024 (Modified Grain method)
Subcooled liquid VP: 2.77E-022 mm Hg (25 deg C, Mod-Grain method)
: 3.69E-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): 30.17
log Kow used: 0.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.76697 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.03E-029 atm-m3/mole (2.06E-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: 1.460E-027 atm-m3/mole (1.479E-022 Pa-m3/mole)
VP: 5.4E-026 mm Hg (source: MPBPVP)
WS: 30.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.70 (KowWin est)
Log Kaw used: -27.081 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 27.781
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.8585
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4043 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4327 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4251
Biowin6 (MITI Non-Linear Model): 0.0549
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5290
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): 3.69E-020 Pa (2.77E-022 mm Hg)
Log Koa (Koawin est ): 27.781
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.12E+013
Octanol/air (Koa) model: 1.48E+015
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 = 145.5631 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.882 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 : 56.43 L/kg (MCI method)
Log Koc: 1.752 (MCI method)
Koc : 1.29 L/kg (Kow method)
Log Koc: 0.111 (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) = -1.7075 days (HL = 0.01961 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.050 (BCF = 1.121)
Log BAF Arnot-Gobas method (upper trophic) = 0.050 (BAF = 1.121)
log Kow used: 0.70 (estimated)
Volatilization from Water:
Henry LC: 2.03E-029 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.181E+025 hours (2.992E+024 days)
Half-Life from Model Lake : 7.833E+026 hours (3.264E+025 days)
Removal In Wastewater Treatment:
Total removal: 1.87 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 1.9e-006 1.76 1000
Water 20.7 900 1000
Soil 79.2 1.8e+003 1000
Sediment 0.095 8.1e+003 0
Persistence Time: 1.49e+003 hr