This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 68921-83-5
SMILES : CCCCCCCCCCCCCCCCCC(=O)NCCCN(CL)(C)(C)(CC(=O)OCCCCCCCCCCCCCC)
CHEM : 1-Propanaminium, N,N-dimethyl-3-[(1-oxooctadecyl)amino]-N-[2-oxo-2-(t
etradecyloxy)ethyl]-, chloride
MOL FOR: C39 H79 CL1 N2 O3
MOL WT : 659.53
------------------------------ 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) = 10.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 854.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.03E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 2.71E-019 (Modified Grain method)
Subcooled liquid VP: 1.04E-017 mm Hg (25 deg C, Mod-Grain method)
: 1.39E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.033e-007
log Kow used: 10.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.5953e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.31E-016 atm-m3/mole (4.37E-011 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: 1.705E-014 atm-m3/mole (1.728E-009 Pa-m3/mole)
VP: 2.03E-021 mm Hg (source: MPBPVP)
WS: 1.03E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.30 (KowWin est)
Log Kaw used: -13.754 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.054
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0348
Biowin2 (Non-Linear Model) : 0.9837
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4244 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8687 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8435
Biowin6 (MITI Non-Linear Model): 0.7898
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0937
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): 1.39E-015 Pa (1.04E-017 mm Hg)
Log Koa (Koawin est ): 24.054
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.16E+009
Octanol/air (Koa) model: 2.78E+011
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 = 71.2551 E-12 cm3/molecule-sec
Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.801 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 : 3.245E+008 L/kg (MCI method)
Log Koc: 8.511 (MCI method)
Koc : 2.78E+006 L/kg (Kow method)
Log Koc: 6.444 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.856E-002 L/mol-sec
Kb Half-Life at pH 8: 208.057 days
Kb Half-Life at pH 7: 5.696 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) = 0.4297 days (HL = 2.69 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.063 (BCF = 1.157)
Log BAF Arnot-Gobas method (upper trophic) = 0.697 (BAF = 4.974)
log Kow used: 10.30 (estimated)
Volatilization from Water:
Henry LC: 4.31E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.489E+012 hours (1.454E+011 days)
Half-Life from Model Lake : 3.806E+013 hours (1.586E+012 days)
Removal In Wastewater Treatment:
Total removal: 94.04 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 0.0579 3.6 1000
Water 4.34 900 1000
Soil 39 1.8e+003 1000
Sediment 56.6 8.1e+003 0
Persistence Time: 2.48e+003 hr