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CAS Number: 72300-24-4

SMILES : O=C(NCCCN1(OC(=O)C(O)C)CCOCC1)CCCCCCCCCCCCCCC(C)C

CHEM : Propanoic acid, 2-hydroxy-, compd. with N-[3-(4-morpholinyl)propyl]is

ooctadecanamide (1:1)

MOL FOR: C28 H55 N2 O5

MOL WT : 499.76

------------------------------ 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) = 2.66

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

Boiling Pt (deg C): 758.32 (Adapted Stein & Brown method)

Melting Pt (deg C): 333.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.79E-022 (Modified Grain method)

VP (Pa, 25 deg C) : 5.06E-020 (Modified Grain method)

Subcooled liquid VP: 1.19E-018 mm Hg (25 deg C, Mod-Grain method)

: 1.58E-016 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 3.871

log Kow used: 2.66 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.049637 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Amides

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

Bond Method : 1.92E-020 atm-m3/mole (1.95E-015 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: 6.438E-023 atm-m3/mole (6.523E-018 Pa-m3/mole)

VP: 3.79E-022 mm Hg (source: MPBPVP)

WS: 3.87 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.66 (KowWin est)

Log Kaw used: -18.105 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 20.765

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5311

Biowin2 (Non-Linear Model) : 0.0239

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1919 (months )

Biowin4 (Primary Survey Model) : 3.4518 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3242

Biowin6 (MITI Non-Linear Model): 0.1471

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.9026

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 1.59E-016 Pa (1.19E-018 mm Hg)

Log Koa (Koawin est ): 20.765

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

Mackay model : 1.89E+010

Octanol/air (Koa) model: 1.43E+008

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 = 124.5578 E-12 cm3/molecule-sec

Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.030 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 : 5106 L/kg (MCI method)

Log Koc: 3.708 (MCI method)

Koc : 37.51 L/kg (Kow method)

Log Koc: 1.574 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 4.540E+001 L/mol-sec

Kb Half-Life at pH 8: 4.240 hours

Kb Half-Life at pH 7: 1.767 days

(Total Kb applies only to esters, carbmates, alkyl halides)

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) = -1.5331 days (HL = 0.0293 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.972 (BCF = 9.369)

Log BAF Arnot-Gobas method (upper trophic) = 0.972 (BAF = 9.369)

log Kow used: 2.66 (estimated)

Volatilization from Water:

Henry LC: 1.92E-020 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.817E+016 hours (2.84E+015 days)

Half-Life from Model Lake : 7.437E+017 hours (3.099E+016 days)

Removal In Wastewater Treatment:

Total removal: 3.64 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.54 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 0.0393 2.06 1000

Water 11.7 1.44e+003 1000

Soil 83.8 2.88e+003 1000

Sediment 4.44 1.3e+004 0

Persistence Time: 1.94e+003 hr

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