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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

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