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CAS Number: 52309-78-1
SMILES : CCC(C)C(C(=O)NC1C(Oc2ccc(cc2)C=CNC(=O)C(NC1(=O))CC(C)C)C(C)C)NC
CHEM :
MOL FOR: C27 H42 N4 O4
MOL WT : 486.66
------------------------------ 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) = 2.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 747.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 328.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.28E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 4.37E-016 (Modified Grain method)
Subcooled liquid VP: 8.8E-015 mm Hg (25 deg C, Mod-Grain method)
: 1.17E-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): 6.627
log Kow used: 2.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5945.9 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 : 3.58E-019 atm-m3/mole (3.63E-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: 3.169E-019 atm-m3/mole (3.211E-014 Pa-m3/mole)
VP: 3.28E-018 mm Hg (source: MPBPVP)
WS: 6.63 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.48 (KowWin est)
Log Kaw used: -16.835 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.315
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4320
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9274 (months )
Biowin4 (Primary Survey Model) : 3.8823 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1457
Biowin6 (MITI Non-Linear Model): 0.0008
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.0911
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): 1.17E-012 Pa (8.8E-015 mm Hg)
Log Koa (Koawin est ): 19.315
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.56E+006
Octanol/air (Koa) model: 5.07E+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 = 243.6200 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.527 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 : 2.735E+005 L/kg (MCI method)
Log Koc: 5.437 (MCI method)
Koc : 172.3 L/kg (Kow method)
Log Koc: 2.236 (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 = 1.304 (BCF = 20.14 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1007 days (HL = 0.07931 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.181 (BCF = 15.16)
Log BAF Arnot-Gobas method (upper trophic) = 1.181 (BAF = 15.16)
log Kow used: 2.48 (estimated)
Volatilization from Water:
Henry LC: 3.58E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.608E+015 hours (1.503E+014 days)
Half-Life from Model Lake : 3.936E+016 hours (1.64E+015 days)
Removal In Wastewater Treatment:
Total removal: 3.04 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.94 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 0.000266 0.975 1000
Water 2.85 1.44e+003 1000
Soil 52.9 2.88e+003 1000
Sediment 44.2 1.3e+004 0
Persistence Time: 4.9e+003 hr