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CAS Number: 24170-14-7
SMILES : O=C(O)CN(CCCCCCCCCCCCCCCCCC)(CCO)CCO
CHEM : 1-Octadecanaminium, N-(carboxymethyl)-N,N-bis(2-hydroxyethyl)-, hydro
xide, inner salt-
MOL FOR: C24 H50 N1 O4
MOL WT : 416.67
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 1.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 699.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 305.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.3E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 1.74E-018 (Modified Grain method)
Subcooled liquid VP: 1.81E-017 mm Hg (25 deg C, Mod-Grain method)
: 2.41E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 148.5
log Kow used: 1.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.013079 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.80E-019 atm-m3/mole (1.83E-014 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: 4.799E-023 atm-m3/mole (4.863E-018 Pa-m3/mole)
VP: 1.3E-020 mm Hg (source: MPBPVP)
WS: 149 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.88 (KowWin est)
Log Kaw used: -17.133 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.013
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0478
Biowin2 (Non-Linear Model) : 0.8599
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2613 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1601 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0543
Biowin6 (MITI Non-Linear Model): 0.9665
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0252
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): 2.41E-015 Pa (1.81E-017 mm Hg)
Log Koa (Koawin est ): 19.013
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.24E+009
Octanol/air (Koa) model: 2.53E+006
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 = 69.9203 E-12 cm3/molecule-sec
Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.836 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 : 688.2 L/kg (MCI method)
Log Koc: 2.838 (MCI method)
Koc : 1.93 L/kg (Kow method)
Log Koc: 0.286 (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) = -0.9592 days (HL = 0.1099 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.825 (BCF = 6.69)
Log BAF Arnot-Gobas method (upper trophic) = 0.825 (BAF = 6.69)
log Kow used: 1.88 (estimated)
Volatilization from Water:
Henry LC: 1.8E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.64E+015 hours (2.766E+014 days)
Half-Life from Model Lake : 7.243E+016 hours (3.018E+015 days)
Removal In Wastewater Treatment:
Total removal: 2.15 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.05 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 0.269 3.67 1000
Water 22.7 208 1000
Soil 76.7 416 1000
Sediment 0.417 1.87e+003 0
Persistence Time: 358 hr