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CAS Number: 30364-51-3

SMILES : [Na]OC(=O)CN(C)C(=O)CCCCCCCCCCCCC

CHEM : Glycine, N-methyl-N-(1-oxotetradecyl)-, sodium salt

MOL FOR: C17 H32 N1 O3 Na1

MOL WT : 321.44

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 1.35

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 622.13 (Adapted Stein & Brown method)

Melting Pt (deg C): 269.65 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.98E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 5.3E-012 (Modified Grain method)

Subcooled liquid VP: 1.94E-011 mm Hg (25 deg C, Mod-Grain method)

: 2.59E-009 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 643.9

log Kow used: 1.35 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.6914 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Amides

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.41E-010 atm-m3/mole (2.44E-005 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: 2.614E-017 atm-m3/mole (2.649E-012 Pa-m3/mole)

VP: 3.98E-014 mm Hg (source: MPBPVP)

WS: 644 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.35 (KowWin est)

Log Kaw used: -8.006 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.356

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9963

Biowin2 (Non-Linear Model) : 0.9808

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1461 (weeks )

Biowin4 (Primary Survey Model) : 4.2758 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7723

Biowin6 (MITI Non-Linear Model): 0.8210

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3160

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): 2.59E-009 Pa (1.94E-011 mm Hg)

Log Koa (Koawin est ): 9.356

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.16E+003

Octanol/air (Koa) model: 0.000557

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.0427

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 36.1203 E-12 cm3/molecule-sec

Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.553 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.0427 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 593.8 L/kg (MCI method)

Log Koc: 2.774 (MCI method)

Koc : 7.163 L/kg (Kow method)

Log Koc: 0.855 (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 v3.00):

Log BCF from regression-based method = 1.000 (BCF = 10 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5559 days (HL = 0.278 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.062 (BCF = 115.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.062 (BAF = 115.4)

log Kow used: 5.08 (estimated)

Volatilization from Water:

Henry LC: 2.41E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.356E+006 hours (1.815E+005 days)

Half-Life from Model Lake : 4.752E+007 hours (1.98E+006 days)

Removal In Wastewater Treatment:

Total removal: 1.94 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.84 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 0.456 7.11 1000

Water 22.3 360 1000

Soil 76.7 720 1000

Sediment 0.507 3.24e+003 0

Persistence Time: 531 hr

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