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CAS Number: 51277-96-4
SMILES : CCCCCCCCCCCCCCCC(=O)NCCCN(CL)(C)(C)C
CHEM :
MOL FOR: C22 H47 CL1 N2 O1
MOL WT : 391.09
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 630.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 273.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.07E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 2.77E-012 (Modified Grain method)
Subcooled liquid VP: 1.14E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.52E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.365
log Kow used: 3.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0020901 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.30E-016 atm-m3/mole (1.31E-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: 2.440E-015 atm-m3/mole (2.473E-010 Pa-m3/mole)
VP: 2.07E-014 mm Hg (source: MPBPVP)
WS: 4.37 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.40 (KowWin est)
Log Kaw used: -14.275 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.675
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8799
Biowin2 (Non-Linear Model) : 0.8798
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5791 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7580 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5077
Biowin6 (MITI Non-Linear Model): 0.4392
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3637
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): 1.52E-009 Pa (1.14E-011 mm Hg)
Log Koa (Koawin est ): 17.675
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.97E+003
Octanol/air (Koa) model: 1.16E+005
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 = 48.3033 E-12 cm3/molecule-sec
Half-Life = 0.221 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.657 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 : 7.438E+004 L/kg (MCI method)
Log Koc: 4.871 (MCI method)
Koc : 493.2 L/kg (Kow method)
Log Koc: 2.693 (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) = -0.6653 days (HL = 0.2161 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.829 (BCF = 67.43)
Log BAF Arnot-Gobas method (upper trophic) = 1.829 (BAF = 67.43)
log Kow used: 3.40 (estimated)
Volatilization from Water:
Henry LC: 1.3E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.907E+012 hours (3.711E+011 days)
Half-Life from Model Lake : 9.716E+013 hours (4.048E+012 days)
Removal In Wastewater Treatment:
Total removal: 10.95 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.78 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 0.000108 5.31 1000
Water 6.76 900 1000
Soil 66.3 1.8e+003 1000
Sediment 27 8.1e+003 0
Persistence Time: 2.48e+003 hr