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CAS Number: 2601-33-4
SMILES : O=C(O)CN(CCCCCCCCCCCCCC)(C)C
CHEM : 1-Tetradecanaminium, N-(carboxymethyl)-N,N-dimethyl-, hydroxide, inne
r salt
MOL FOR: C18 H38 N1 O2
MOL WT : 300.51
------------------------------ 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) = 1.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 542.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 232.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.3E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.73E-009 (Modified Grain method)
Subcooled liquid VP: 2.23E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.97E-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): 1726
log Kow used: 1.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.026655 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.46E-014 atm-m3/mole (2.50E-009 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: 2.978E-015 atm-m3/mole (3.018E-010 Pa-m3/mole)
VP: 1.3E-011 mm Hg (source: MPBPVP)
WS: 1.73E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.46 (KowWin est)
Log Kaw used: -11.998 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.458
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7856
Biowin2 (Non-Linear Model) : 0.7735
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1980 (weeks )
Biowin4 (Primary Survey Model) : 4.0688 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6831
Biowin6 (MITI Non-Linear Model): 0.7877
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3926
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): 2.97E-007 Pa (2.23E-009 mm Hg)
Log Koa (Koawin est ): 13.458
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 10.1
Octanol/air (Koa) model: 7.05
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.999
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.1079 E-12 cm3/molecule-sec
Half-Life = 0.288 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.459 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2114 L/kg (MCI method)
Log Koc: 3.325 (MCI method)
Koc : 7.519 L/kg (Kow method)
Log Koc: 0.876 (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) = -0.3716 days (HL = 0.425 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.573 (BCF = 3.74)
Log BAF Arnot-Gobas method (upper trophic) = 0.573 (BAF = 3.74)
log Kow used: 1.46 (estimated)
Volatilization from Water:
Henry LC: 2.46E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.126E+010 hours (1.719E+009 days)
Half-Life from Model Lake : 4.501E+011 hours (1.875E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.96 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.87 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 0.000261 6.92 1000
Water 15.9 360 1000
Soil 83 720 1000
Sediment 1.1 3.24e+003 0
Persistence Time: 789 hr