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CAS Number: 693-33-4
SMILES : O=C(O)CN(CCCCCCCCCCCCCCCC)(C)C
CHEM : 1-Hexadecanaminium, N-(carboxymethyl)-N,N-dimethyl-, hydroxide, inner
salt
MOL FOR: C20 H42 N1 O2
MOL WT : 328.56
------------------------------ 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) = 2.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 566.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 243.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.42E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 3.23E-010 (Modified Grain method)
Subcooled liquid VP: 5.63E-010 mm Hg (25 deg C, Mod-Grain method)
: 7.51E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 170.9
log Kow used: 2.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0024575 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 : 4.34E-014 atm-m3/mole (4.40E-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: 6.122E-015 atm-m3/mole (6.203E-010 Pa-m3/mole)
VP: 2.42E-012 mm Hg (source: MPBPVP)
WS: 171 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.44 (KowWin est)
Log Kaw used: -11.751 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.191
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7722
Biowin2 (Non-Linear Model) : 0.6963
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1360 (weeks )
Biowin4 (Primary Survey Model) : 4.0283 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6985
Biowin6 (MITI Non-Linear Model): 0.7958
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4445
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): 7.51E-008 Pa (5.63E-010 mm Hg)
Log Koa (Koawin est ): 14.191
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 40
Octanol/air (Koa) model: 38.1
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 = 39.9340 E-12 cm3/molecule-sec
Half-Life = 0.268 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.214 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 : 7021 L/kg (MCI method)
Log Koc: 3.846 (MCI method)
Koc : 26.19 L/kg (Kow method)
Log Koc: 1.418 (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) = -0.0933 days (HL = 0.8067 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.435 (BCF = 27.21)
Log BAF Arnot-Gobas method (upper trophic) = 1.435 (BAF = 27.21)
log Kow used: 2.44 (estimated)
Volatilization from Water:
Henry LC: 4.34E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.445E+010 hours (1.019E+009 days)
Half-Life from Model Lake : 2.668E+011 hours (1.111E+010 days)
Removal In Wastewater Treatment:
Total removal: 2.94 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.84 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 0.00188 6.43 1000
Water 15.3 360 1000
Soil 81.4 720 1000
Sediment 3.26 3.24e+003 0
Persistence Time: 805 hr