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CAS Number: 18448-65-2
SMILES : OCCN(CL)(C)(CCO)CCCCCCCCC=CCCCCCCCC
CHEM : 9-Octadecen-1-aminium, N,N-bis(2-hydroxyethyl)-N-methyl-, chloride, (
Z)-
MOL FOR: C23 H48 CL1 N1 O2
MOL WT : 406.10
------------------------------ 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) = 2.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 636.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 276.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.7E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 4.93E-016 (Modified Grain method)
Subcooled liquid VP: 2.2E-015 mm Hg (25 deg C, Mod-Grain method)
: 2.93E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 24.5
log Kow used: 2.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0030565 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.07E-015 atm-m3/mole (1.08E-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: 8.070E-020 atm-m3/mole (8.177E-015 Pa-m3/mole)
VP: 3.7E-018 mm Hg (source: MPBPVP)
WS: 24.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.41 (KowWin est)
Log Kaw used: -13.359 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.769
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9801
Biowin2 (Non-Linear Model) : 0.7894
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9200 (weeks )
Biowin4 (Primary Survey Model) : 3.7898 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7691
Biowin6 (MITI Non-Linear Model): 0.7895
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5338
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.93E-013 Pa (2.2E-015 mm Hg)
Log Koa (Koawin est ): 15.769
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.02E+007
Octanol/air (Koa) model: 1.44E+003
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 = 117.1959 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 124.7959 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.095 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.028 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
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 : 7437 L/kg (MCI method)
Log Koc: 3.871 (MCI method)
Koc : 22.29 L/kg (Kow method)
Log Koc: 1.348 (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) = -0.7790 days (HL = 0.1664 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.274 (BCF = 18.81)
Log BAF Arnot-Gobas method (upper trophic) = 1.274 (BAF = 18.81)
log Kow used: 2.41 (estimated)
Volatilization from Water:
Henry LC: 1.07E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.103E+012 hours (4.594E+010 days)
Half-Life from Model Lake : 1.203E+013 hours (5.012E+011 days)
Removal In Wastewater Treatment:
Total removal: 2.86 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.76 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 0.0972 1.08 1000
Water 22.6 360 1000
Soil 72.3 720 1000
Sediment 5.07 3.24e+003 0
Persistence Time: 499 hr