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CAS Number: 55852-15-8

SMILES : CC(C)CCCCCCCCCCCCCCC(=O)NCCCN(C)C

CHEM : Propanoic acid, 2-hydroxy-, compd. with N-[3-(dimethylamino)propyl]-1

6-methylheptadecanamide (1:1)

MOL FOR: C23 H48 N2 O1

MOL WT : 368.65

------------------------------ 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) = 7.28

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

Boiling Pt (deg C): 469.75 (Adapted Stein & Brown method)

Melting Pt (deg C): 189.90 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.96E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 3.95E-007 (Modified Grain method)

Subcooled liquid VP: 1.58E-007 mm Hg (25 deg C, Mod-Grain method)

: 2.11E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.002917

log Kow used: 7.28 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.053741 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aliphatic Amines

Amides

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

Bond Method : 2.00E-009 atm-m3/mole (2.02E-004 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: 4.922E-007 atm-m3/mole (4.987E-002 Pa-m3/mole)

VP: 2.96E-009 mm Hg (source: MPBPVP)

WS: 0.00292 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.28 (KowWin est)

Log Kaw used: -7.087 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.367

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5769

Biowin2 (Non-Linear Model) : 0.1471

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0755 (months )

Biowin4 (Primary Survey Model) : 3.2333 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4482

Biowin6 (MITI Non-Linear Model): 0.3119

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8490

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): 2.11E-005 Pa (1.58E-007 mm Hg)

Log Koa (Koawin est ): 14.367

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

Mackay model : 0.142

Octanol/air (Koa) model: 57.1

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.837

Mackay model : 0.919

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 115.8562 E-12 cm3/molecule-sec

Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.108 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.878 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.769E+005 L/kg (MCI method)

Log Koc: 5.248 (MCI method)

Koc : 7.26E+004 L/kg (Kow method)

Log Koc: 4.861 (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 = 3.392 (BCF = 2467 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4239 days (HL = 0.3768 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.514 (BCF = 32.64)

Log BAF Arnot-Gobas method (upper trophic) = 1.554 (BAF = 35.82)

log Kow used: 7.28 (estimated)

Volatilization from Water:

Henry LC: 2E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.621E+005 hours (2.342E+004 days)

Half-Life from Model Lake : 6.132E+006 hours (2.555E+005 days)

Removal In Wastewater Treatment:

Total removal: 93.94 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.16 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 0.0213 2.22 1000

Water 5.65 1.44e+003 1000

Soil 58.3 2.88e+003 1000

Sediment 36.1 1.3e+004 0

Persistence Time: 3.13e+003 hr

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