This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 324755-72-8
SMILES : CCCCCCCCCCCCCCCC(=O)NCCC(=O)NC(Cc1cncn1)C(=O)O
CHEM :
MOL FOR: C25 H44 N4 O4
MOL WT : 464.65
------------------------------ 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) = 5.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 774.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 340.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.2E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 5.59E-017 (Modified Grain method)
Subcooled liquid VP: 1.64E-015 mm Hg (25 deg C, Mod-Grain method)
: 2.18E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.06385
log Kow used: 5.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.5653 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Imidazoles-acid
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.01E-017 atm-m3/mole (1.02E-012 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: 4.022E-018 atm-m3/mole (4.075E-013 Pa-m3/mole)
VP: 4.2E-019 mm Hg (source: MPBPVP)
WS: 0.0639 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.01 (KowWin est)
Log Kaw used: -15.384 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.394
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1824
Biowin2 (Non-Linear Model) : 0.9923
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6520 (weeks-months)
Biowin4 (Primary Survey Model) : 4.1743 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4654
Biowin6 (MITI Non-Linear Model): 0.2545
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5729
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): 2.19E-013 Pa (1.64E-015 mm Hg)
Log Koa (Koawin est ): 20.394
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.37E+007
Octanol/air (Koa) model: 6.08E+007
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 = 147.4589 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.870 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 : 1.782E+004 L/kg (MCI method)
Log Koc: 4.251 (MCI method)
Koc : 1880 L/kg (Kow method)
Log Koc: 3.274 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1508 days (HL = 0.07066 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.482 (BCF = 30.36)
Log BAF Arnot-Gobas method (upper trophic) = 1.482 (BAF = 30.36)
log Kow used: 5.01 (estimated)
Volatilization from Water:
Henry LC: 1.01E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.25E+014 hours (5.206E+012 days)
Half-Life from Model Lake : 1.363E+015 hours (5.68E+013 days)
Removal In Wastewater Treatment:
Total removal: 78.02 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 77.34 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 0.0385 1.74 1000
Water 12.4 900 1000
Soil 74.8 1.8e+003 1000
Sediment 12.7 8.1e+003 0
Persistence Time: 1.47e+003 hr