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CAS Number: 21830-28-4

SMILES : CCCCCCCCCCCCCCC(C(C(CO)NC(=O)C)O)O

CHEM :

MOL FOR: C20 H41 N1 O4

MOL WT : 359.55

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 4.15

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

Boiling Pt (deg C): 532.53 (Adapted Stein & Brown method)

Melting Pt (deg C): 227.79 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.08E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 1.44E-012 (Modified Grain method)

Subcooled liquid VP: 1.62E-012 mm Hg (25 deg C, Mod-Grain method)

: 2.16E-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): 1.556

log Kow used: 4.15 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 569.39 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Amides

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

Bond Method : 1.48E-013 atm-m3/mole (1.50E-008 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: 3.284E-015 atm-m3/mole (3.327E-010 Pa-m3/mole)

VP: 1.08E-014 mm Hg (source: MPBPVP)

WS: 1.56 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.15 (KowWin est)

Log Kaw used: -11.218 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.368

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3711

Biowin2 (Non-Linear Model) : 0.9970

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1286 (weeks )

Biowin4 (Primary Survey Model) : 4.1918 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7931

Biowin6 (MITI Non-Linear Model): 0.8577

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0559

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): 2.16E-010 Pa (1.62E-012 mm Hg)

Log Koa (Koawin est ): 15.368

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

Mackay model : 1.39E+004

Octanol/air (Koa) model: 573

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 = 60.8943 E-12 cm3/molecule-sec

Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.108 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 : 980.1 L/kg (MCI method)

Log Koc: 2.991 (MCI method)

Koc : 235.6 L/kg (Kow method)

Log Koc: 2.372 (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 = 1.029 (BCF = 10.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6749 days (HL = 0.02114 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.098 (BCF = 12.55)

Log BAF Arnot-Gobas method (upper trophic) = 1.098 (BAF = 12.55)

log Kow used: 4.15 (estimated)

Volatilization from Water:

Henry LC: 1.48E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.501E+009 hours (3.126E+008 days)

Half-Life from Model Lake : 8.183E+010 hours (3.41E+009 days)

Removal In Wastewater Treatment:

Total removal: 37.35 percent

Total biodegradation: 0.38 percent

Total sludge adsorption: 36.97 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 0.278 4.21 1000

Water 22 360 1000

Soil 76.9 720 1000

Sediment 0.764 3.24e+003 0

Persistence Time: 535 hr

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