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CAS Number: 63663-21-8


CHEM : Pentanediamide, N,N'-dibutyl-2-[(1-oxododecyl)amino]-, (S)-

MOL FOR: C25 H49 N3 O3

MOL WT : 439.69

------------------------------ 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) = 5.71

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

Boiling Pt (deg C): 674.15 (Adapted Stein & Brown method)

Melting Pt (deg C): 293.95 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.31E-016 (Modified Grain method)

VP (Pa, 25 deg C) : 1.11E-013 (Modified Grain method)

Subcooled liquid VP: 8.18E-013 mm Hg (25 deg C, Mod-Grain method)

: 1.09E-010 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.02289

log Kow used: 5.71 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.5878 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.42E-014 atm-m3/mole (1.44E-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: 2.100E-014 atm-m3/mole (2.128E-009 Pa-m3/mole)

VP: 8.31E-016 mm Hg (source: MPBPVP)

WS: 0.0229 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.71 (KowWin est)

Log Kaw used: -12.236 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 17.946

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.4940

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9599 (weeks )

Biowin4 (Primary Survey Model) : 4.6369 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6240

Biowin6 (MITI Non-Linear Model): 0.5447

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.7575

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): 1.09E-010 Pa (8.18E-013 mm Hg)

Log Koa (Koawin est ): 17.946

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

Mackay model : 2.75E+004

Octanol/air (Koa) model: 2.17E+005

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 = 70.3334 E-12 cm3/molecule-sec

Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.825 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 : 5.608E+005 L/kg (MCI method)

Log Koc: 5.749 (MCI method)

Koc : 1.025E+004 L/kg (Kow method)

Log Koc: 4.011 (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 = 2.062 (BCF = 115.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6126 days (HL = 0.0244 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.063 (BCF = 11.57)

Log BAF Arnot-Gobas method (upper trophic) = 1.063 (BAF = 11.57)

log Kow used: 5.71 (estimated)

Volatilization from Water:

Henry LC: 1.42E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.646E+010 hours (3.602E+009 days)

Half-Life from Model Lake : 9.432E+011 hours (3.93E+010 days)

Removal In Wastewater Treatment:

Total removal: 90.42 percent

Total biodegradation: 0.76 percent

Total sludge adsorption: 89.66 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 0.0972 3.65 1000

Water 6.08 360 1000

Soil 39.9 720 1000

Sediment 54 3.24e+003 0

Persistence Time: 1.13e+003 hr

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