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CAS Number: 18658-42-9
SMILES : CC(C)CC1C(=O)NC=Cc2ccc(cc2)OC(C(C(=O)N1)NC(=O)C3CCCN3C)C(C)C
CHEM :
MOL FOR: C26 H38 N4 O4
MOL WT : 470.62
------------------------------ 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) = 1.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 745.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 327.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.71E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 4.95E-016 (Modified Grain method)
Subcooled liquid VP: 9.75E-015 mm Hg (25 deg C, Mod-Grain method)
: 1.3E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 41.23
log Kow used: 1.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20130 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.97E-019 atm-m3/mole (2.00E-014 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: 5.572E-020 atm-m3/mole (5.646E-015 Pa-m3/mole)
VP: 3.71E-018 mm Hg (source: MPBPVP)
WS: 41.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.67 (KowWin est)
Log Kaw used: -17.094 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.764
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0806
Biowin2 (Non-Linear Model) : 0.9882
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6836 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.5742 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0933
Biowin6 (MITI Non-Linear Model): 0.0010
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.1990
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): 1.3E-012 Pa (9.75E-015 mm Hg)
Log Koa (Koawin est ): 18.764
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.31E+006
Octanol/air (Koa) model: 1.43E+006
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 = 240.4483 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.534 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
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 : 1.019E+005 L/kg (MCI method)
Log Koc: 5.008 (MCI method)
Koc : 58.4 L/kg (Kow method)
Log Koc: 1.766 (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 = 0.770 (BCF = 5.886 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3287 days (HL = 0.004691 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.228 (BCF = 1.69)
Log BAF Arnot-Gobas method (upper trophic) = 0.228 (BAF = 1.69)
log Kow used: 1.67 (estimated)
Volatilization from Water:
Henry LC: 1.97E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.447E+015 hours (2.686E+014 days)
Half-Life from Model Lake : 7.033E+016 hours (2.931E+015 days)
Removal In Wastewater Treatment:
Total removal: 2.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.94 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 6.14e-005 0.987 1000
Water 2.17 4.32e+003 1000
Soil 73.3 8.64e+003 1000
Sediment 24.6 3.89e+004 0
Persistence Time: 1.07e+004 hr