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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

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