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CAS Number: 159226-00-3
SMILES : CCC(C)C(C(=O)N1CCCC1C(=O)NC2C(Oc3ccc(cc3)C=CNC(=O)C(NC2(=O))Cc4ccccc4
)c5ccccc5)N(C)C
CHEM :
MOL FOR: C39 H47 N5 O5
MOL WT : 665.84
------------------------------ 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) = 4.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 978.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.08E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 9.43E-023 (Modified Grain method)
Subcooled liquid VP: 3.63E-021 mm Hg (25 deg C, Mod-Grain method)
: 4.83E-019 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0004561
log Kow used: 4.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 33.263 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 : 1.06E-026 atm-m3/mole (1.08E-021 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: 1.360E-021 atm-m3/mole (1.378E-016 Pa-m3/mole)
VP: 7.08E-025 mm Hg (source: MPBPVP)
WS: 0.000456 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.69 (KowWin est)
Log Kaw used: -24.363 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 29.053
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5087
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.1672 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.4392 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5436
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -4.3334
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): 4.84E-019 Pa (3.63E-021 mm Hg)
Log Koa (Koawin est ): 29.053
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.2E+012
Octanol/air (Koa) model: 2.77E+016
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 = 266.9438 E-12 cm3/molecule-sec
Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.849 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 : 3.125E+008 L/kg (MCI method)
Log Koc: 8.495 (MCI method)
Koc : 2474 L/kg (Kow method)
Log Koc: 3.393 (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 = 2.760 (BCF = 575 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.7748 days (HL = 0.00168 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.100 (BCF = 12.58)
Log BAF Arnot-Gobas method (upper trophic) = 1.100 (BAF = 12.58)
log Kow used: 4.69 (estimated)
Volatilization from Water:
Henry LC: 1.06E-026 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.425E+023 hours (5.939E+021 days)
Half-Life from Model Lake : 1.555E+024 hours (6.478E+022 days)
Removal In Wastewater Treatment:
Total removal: 65.52 percent
Total biodegradation: 0.59 percent
Total sludge adsorption: 64.93 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 7.43e-006 0.896 1000
Water 0.549 4.32e+003 1000
Soil 52.1 8.64e+003 1000
Sediment 47.4 3.89e+004 0
Persistence Time: 1.51e+004 hr