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CAS Number: 14492-68-3
SMILES : n1(CL)(C(=O)CNCCOC(=O)CCCCCCCCCCCCCCCCC)ccccc1
CHEM : Pyridinium, 1-[2-oxo-2-[[2-[(1-oxooctadecyl)oxy]ethyl]amino]ethyl]-,
chloride
MOL FOR: C27 H47 CL1 N2 O3
MOL WT : 483.14
------------------------------ 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) = 2.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 534.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 228.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.41E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 3.22E-009 (Modified Grain method)
Subcooled liquid VP: 3.68E-009 mm Hg (25 deg C, Mod-Grain method)
: 4.91E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 46.08
log Kow used: 2.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 94.442 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.21E-015 atm-m3/mole (4.26E-010 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: 3.325E-013 atm-m3/mole (3.369E-008 Pa-m3/mole)
VP: 2.41E-011 mm Hg (source: MPBPVP)
WS: 46.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.70 (KowWin est)
Log Kaw used: -12.764 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.464
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9540
Biowin2 (Non-Linear Model) : 0.9601
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5945 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6920 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6322
Biowin6 (MITI Non-Linear Model): 0.3823
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8046
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): 4.91E-007 Pa (3.68E-009 mm Hg)
Log Koa (Koawin est ): 15.464
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.11
Octanol/air (Koa) model: 714
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 113.8617 E-12 cm3/molecule-sec
Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.127 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.997 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.23E+005 L/kg (MCI method)
Log Koc: 5.348 (MCI method)
Koc : 180.5 L/kg (Kow method)
Log Koc: 2.256 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.775E-002 L/mol-sec
Kb Half-Life at pH 8: 212.511 days
Kb Half-Life at pH 7: 5.818 years
(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) = -0.2287 days (HL = 0.5906 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.641 (BCF = 43.72)
Log BAF Arnot-Gobas method (upper trophic) = 1.641 (BAF = 43.72)
log Kow used: 2.70 (estimated)
Volatilization from Water:
Henry LC: 4.21E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.057E+011 hours (1.274E+010 days)
Half-Life from Model Lake : 3.335E+012 hours (1.389E+011 days)
Removal In Wastewater Treatment:
Total removal: 3.81 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.70 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 6.83e-006 2.25 1000
Water 4.23 900 1000
Soil 53.5 1.8e+003 1000
Sediment 42.2 8.1e+003 0
Persistence Time: 3.07e+003 hr