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CAS Number: 820-66-6
SMILES : O=C(O)CN(CCCCCCCCCCCCCCCCCC)(C)C
CHEM : 1-Octadecanaminium, N-(carboxymethyl)-N,N-dimethyl-, hydroxide, inner
salt-
MOL FOR: C22 H46 N1 O2
MOL WT : 356.62
------------------------------ 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) = 3.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 589.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 254.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.47E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 5.96E-011 (Modified Grain method)
Subcooled liquid VP: 1.41E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.88E-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): 16.8
log Kow used: 3.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00022493 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 : 7.65E-014 atm-m3/mole (7.75E-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: 1.249E-014 atm-m3/mole (1.265E-009 Pa-m3/mole)
VP: 4.47E-013 mm Hg (source: MPBPVP)
WS: 16.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.42 (KowWin est)
Log Kaw used: -11.505 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.925
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7589
Biowin2 (Non-Linear Model) : 0.6062
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0740 (weeks )
Biowin4 (Primary Survey Model) : 3.9879 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7138
Biowin6 (MITI Non-Linear Model): 0.8037
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4965
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): 1.88E-008 Pa (1.41E-010 mm Hg)
Log Koa (Koawin est ): 14.925
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 160
Octanol/air (Koa) model: 207
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 = 42.7601 E-12 cm3/molecule-sec
Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.002 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 : 2.332E+004 L/kg (MCI method)
Log Koc: 4.368 (MCI method)
Koc : 91.26 L/kg (Kow method)
Log Koc: 1.960 (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) = 0.1850 days (HL = 1.531 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.289 (BCF = 194.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.289 (BAF = 194.7)
log Kow used: 3.42 (estimated)
Volatilization from Water:
Henry LC: 7.65E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.445E+010 hours (6.022E+008 days)
Half-Life from Model Lake : 1.577E+011 hours (6.57E+009 days)
Removal In Wastewater Treatment:
Total removal: 11.34 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.17 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 0.0128 6 1000
Water 14.1 360 1000
Soil 76.5 720 1000
Sediment 9.46 3.24e+003 0
Persistence Time: 844 hr