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CAS Number: 68389-89-9
SMILES : OCCOCCOCCOCCOCCOCCN(C)(CCNC(=O)CCCCCCCCCCCCCCCCC)(CCNC(=O)CCCCCCCCCCC
CCCCCC)OS(=O)(=O)OC
CHEM : Poly(oxy-1,2-ethanediyl), a-[2-[bis(2-aminoethyl)methylammonio]ethyl]
- -hydroxy-, N,N'-bis(hydrogenated tallow acyl) de
MOL FOR: C54 H111 N3 O12 S1
MOL WT : 1026.56
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 9.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1291.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.28E-040 (Modified Grain method)
VP (Pa, 25 deg C) : 1.7E-038 (Modified Grain method)
Subcooled liquid VP: 6.54E-037 mm Hg (25 deg C, Mod-Grain method)
: 8.72E-035 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.653e-009
log Kow used: 9.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0266e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.98E-035 atm-m3/mole (5.05E-030 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: 8.172E-022 atm-m3/mole (8.280E-017 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 1.65E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.50 (KowWin est)
Log Kaw used: -32.691 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 42.191
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.6821
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5355 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.3964 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4442
Biowin6 (MITI Non-Linear Model): 0.0194
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5971
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): 8.72E-035 Pa (6.54E-037 mm Hg)
Log Koa (Koawin est ): 42.191
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.44E+028
Octanol/air (Koa) model: 3.81E+029
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 = 197.8446 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.649 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 : 1.088E+008 L/kg (MCI method)
Log Koc: 8.037 (MCI method)
Koc : 2.18E+005 L/kg (Kow method)
Log Koc: 5.339 (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) = -0.3376 days (HL = 0.4596 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.072 (BCF = 1.179)
Log BAF Arnot-Gobas method (upper trophic) = 0.117 (BAF = 1.311)
log Kow used: 9.50 (estimated)
Volatilization from Water:
Henry LC: 4.98E-035 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.767E+031 hours (1.57E+030 days)
Half-Life from Model Lake : 4.109E+032 hours (1.712E+031 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.006 1.3 1000
Water 1.23 4.32e+003 1000
Soil 44.9 8.64e+003 1000
Sediment 53.9 3.89e+004 0
Persistence Time: 9.68e+003 hr