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CAS Number: 4292-10-8
SMILES : O=C(NCCCN(CC(=O)O)(C)C)CCCCCCCCCCC
CHEM : 1-Propanaminium, N-(carboxymethyl)-N,N-dimethyl-3- (1-oxododecyl)amin
o -, hydroxide, inner salt-
MOL FOR: C19 H39 N2 O3
MOL WT : 343.53
------------------------------ 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) = 0.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 650.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 282.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.81E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 6.41E-013 (Modified Grain method)
Subcooled liquid VP: 3.44E-012 mm Hg (25 deg C, Mod-Grain method)
: 4.59E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1755
log Kow used: 0.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.3822 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.19E-021 atm-m3/mole (6.27E-016 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: 1.239E-018 atm-m3/mole (1.255E-013 Pa-m3/mole)
VP: 4.81E-015 mm Hg (source: MPBPVP)
WS: 1.76E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.69 (KowWin est)
Log Kaw used: -18.597 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.287
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9753
Biowin2 (Non-Linear Model) : 0.9647
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0487 (weeks )
Biowin4 (Primary Survey Model) : 4.2122 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6817
Biowin6 (MITI Non-Linear Model): 0.7221
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1753
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): 4.59E-010 Pa (3.44E-012 mm Hg)
Log Koa (Koawin est ): 19.287
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.54E+003
Octanol/air (Koa) model: 4.75E+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 = 48.4209 E-12 cm3/molecule-sec
Half-Life = 0.221 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.651 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 : 647.5 L/kg (MCI method)
Log Koc: 2.811 (MCI method)
Koc : 2.659 L/kg (Kow method)
Log Koc: 0.425 (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) = -1.3137 days (HL = 0.04856 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.090 (BCF = 1.231)
Log BAF Arnot-Gobas method (upper trophic) = 0.090 (BAF = 1.231)
log Kow used: 0.69 (estimated)
Volatilization from Water:
Henry LC: 6.19E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.753E+017 hours (7.305E+015 days)
Half-Life from Model Lake : 1.912E+018 hours (7.969E+016 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 5.7e-008 5.3 1000
Water 16.5 360 1000
Soil 83.1 720 1000
Sediment 0.403 3.24e+003 0
Persistence Time: 779 hr