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CAS Number: 19542-38-2
SMILES : CCC(C)C1C(=O)NC=Cc2ccc(cc2)OC(C(C(=O)N1)NC(=O)C(Cc3ccccc3)N(C)C)c4ccc
cc4
CHEM :
MOL FOR: C34 H40 N4 O4
MOL WT : 568.72
------------------------------ 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) = 3.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 861.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.31E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 1.74E-019 (Modified Grain method)
Subcooled liquid VP: 6.7E-018 mm Hg (25 deg C, Mod-Grain method)
: 8.93E-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): 0.02986
log Kow used: 3.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.898 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 : 9.37E-022 atm-m3/mole (9.49E-017 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: 3.283E-020 atm-m3/mole (3.326E-015 Pa-m3/mole)
VP: 1.31E-021 mm Hg (source: MPBPVP)
WS: 0.0299 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.31 (KowWin est)
Log Kaw used: -19.417 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.727
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3447
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4360 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.3739 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4529
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.4449
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): 8.93E-016 Pa (6.7E-018 mm Hg)
Log Koa (Koawin est ): 22.727
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.36E+009
Octanol/air (Koa) model: 1.31E+010
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 = 240.4614 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 : 1.416E+007 L/kg (MCI method)
Log Koc: 7.151 (MCI method)
Koc : 471.6 L/kg (Kow method)
Log Koc: 2.674 (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 = 1.850 (BCF = 70.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6557 days (HL = 0.00221 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.806 (BCF = 6.402)
Log BAF Arnot-Gobas method (upper trophic) = 0.806 (BAF = 6.402)
log Kow used: 3.31 (estimated)
Volatilization from Water:
Henry LC: 9.37E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.49E+018 hours (6.209E+016 days)
Half-Life from Model Lake : 1.626E+019 hours (6.773E+017 days)
Removal In Wastewater Treatment:
Total removal: 9.38 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.23 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 0.000329 0.987 1000
Water 0.582 4.32e+003 1000
Soil 51.4 8.64e+003 1000
Sediment 48 3.89e+004 0
Persistence Time: 1.46e+004 hr