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CAS Number: 18867-84-0
SMILES : CC(C)C1C(C(=O)NC(C(=O)NC=Cc2ccc(O1)cc2)Cc3cnc4ccccc43)NC(=O)C(C(C)C)N
C
CHEM :
MOL FOR: C31 H39 N5 O4
MOL WT : 545.69
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 874.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.46E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 7.28E-020 (Modified Grain method)
Subcooled liquid VP: 2.8E-018 mm Hg (25 deg C, Mod-Grain method)
: 3.73E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2722
log Kow used: 2.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 574.56 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Amides
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.53E-024 atm-m3/mole (1.55E-019 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: 1.440E-021 atm-m3/mole (1.459E-016 Pa-m3/mole)
VP: 5.46E-022 mm Hg (source: MPBPVP)
WS: 0.272 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.36 (KowWin est)
Log Kaw used: -22.204 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.564
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4586
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7221 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.7286 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3849
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.4170
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): 3.73E-016 Pa (2.8E-018 mm Hg)
Log Koa (Koawin est ): 24.564
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.04E+009
Octanol/air (Koa) model: 8.99E+011
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 = 437.1725 E-12 cm3/molecule-sec
Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.616 Min
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 : 6.251E+006 L/kg (MCI method)
Log Koc: 6.796 (MCI method)
Koc : 147.9 L/kg (Kow method)
Log Koc: 2.170 (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 = 1.224 (BCF = 16.75 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0411 days (HL = 0.09097 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.139 (BCF = 13.76)
Log BAF Arnot-Gobas method (upper trophic) = 1.139 (BAF = 13.76)
log Kow used: 2.36 (estimated)
Volatilization from Water:
Henry LC: 1.53E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.939E+020 hours (3.725E+019 days)
Half-Life from Model Lake : 9.752E+021 hours (4.063E+020 days)
Removal In Wastewater Treatment:
Total removal: 2.76 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.66 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 1.41e-006 0.562 1000
Water 0.597 4.32e+003 1000
Soil 52.7 8.64e+003 1000
Sediment 46.7 3.89e+004 0
Persistence Time: 1.49e+004 hr