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CAS Number: 67633-59-4
SMILES : CC(C)CCCCCCCCCCCCCCC(=O)NCCCN(C)(C)(Cc1ccccc1)
CHEM : Benzenemethanaminium, N,N-dimethyl-N-[3-[(1-oxoisooctadecyl)amino]pro
pyl]-, chloride
MOL FOR: C30 H55 N2 O1
MOL WT : 459.79
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 6.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 714.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 313.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.85E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 5.14E-015 (Modified Grain method)
Subcooled liquid VP: 6.62E-014 mm Hg (25 deg C, Mod-Grain method)
: 8.82E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.009456
log Kow used: 6.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2754e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.84E-017 atm-m3/mole (1.87E-012 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: 2.463E-015 atm-m3/mole (2.496E-010 Pa-m3/mole)
VP: 3.85E-017 mm Hg (source: MPBPVP)
WS: 0.00946 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.01 (KowWin est)
Log Kaw used: -15.124 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.134
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8669
Biowin2 (Non-Linear Model) : 0.7251
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1509 (months )
Biowin4 (Primary Survey Model) : 3.3947 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2381
Biowin6 (MITI Non-Linear Model): 0.1357
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4781
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): 8.83E-012 Pa (6.62E-014 mm Hg)
Log Koa (Koawin est ): 21.134
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.4E+005
Octanol/air (Koa) model: 3.34E+008
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 = 63.3875 E-12 cm3/molecule-sec
Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.025 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 : 6.183E+006 L/kg (MCI method)
Log Koc: 6.791 (MCI method)
Koc : 1.37E+004 L/kg (Kow method)
Log Koc: 4.137 (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) = -0.2983 days (HL = 0.5032 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.245 (BCF = 175.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.251 (BAF = 178.1)
log Kow used: 6.01 (estimated)
Volatilization from Water:
Henry LC: 1.84E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.823E+013 hours (2.843E+012 days)
Half-Life from Model Lake : 7.443E+014 hours (3.101E+013 days)
Removal In Wastewater Treatment:
Total removal: 92.20 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.43 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 0.00128 4.05 1000
Water 1.19 1.44e+003 1000
Soil 41.9 2.88e+003 1000
Sediment 56.9 1.3e+004 0
Persistence Time: 6.15e+003 hr