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CAS Number: 63663-21-8
SMILES : O=C(C(NC(=O)CCCCCCCCCCC)CCC(=O)NCCCC)NCCCC
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:
Amides
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