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CAS Number: 146793-33-1
SMILES : CCCCCCCCCCCCC(CCCCCCCCCC)CN(C)(C)=O
CHEM :
MOL FOR: C26 H55 N1 O1
MOL WT : 397.73
------------------------------ 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) = 10.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 558.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 240.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.07E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 5.42E-010 (Modified Grain method)
Subcooled liquid VP: 8.61E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.15E-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): 3.462e-006
log Kow used: 10.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.9773e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.98E-009 atm-m3/mole (2.01E-004 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: 6.152E-007 atm-m3/mole (6.234E-002 Pa-m3/mole)
VP: 4.07E-012 mm Hg (source: MPBPVP)
WS: 3.46E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.49 (KowWin est)
Log Kaw used: -7.092 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.582
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7751
Biowin2 (Non-Linear Model) : 0.7404
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9169 (weeks )
Biowin4 (Primary Survey Model) : 3.8120 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5083
Biowin6 (MITI Non-Linear Model): 0.5734
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1754
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): 1.15E-007 Pa (8.61E-010 mm Hg)
Log Koa (Koawin est ): 17.582
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 26.1
Octanol/air (Koa) model: 9.38E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.8908 E-12 cm3/molecule-sec
Half-Life = 0.238 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.859 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.891E+006 L/kg (MCI method)
Log Koc: 6.995 (MCI method)
Koc : 4.593E+006 L/kg (Kow method)
Log Koc: 6.662 (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 = 1.816 (BCF = 65.48 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.0332 days (HL = 107.9 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.806 (BCF = 6.403)
Log BAF Arnot-Gobas method (upper trophic) = 4.129 (BAF = 1.346e+004)
log Kow used: 10.49 (estimated)
Volatilization from Water:
Henry LC: 1.98E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.897E+005 hours (2.457E+004 days)
Half-Life from Model Lake : 6.433E+006 hours (2.681E+005 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 0.379 5.72 1000
Water 21.1 360 1000
Soil 74.6 720 1000
Sediment 3.94 3.24e+003 0
Persistence Time: 543 hr