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CAS Number: 1351668-35-3
SMILES : CCCCCCCCCCCC(=O)Oc1ccc(cc1)CC2C(=O)N(C(C3N2C(=O)CCN3C(=O)NCc4ccccc4)C
)Cc5cccc6ccccc65
CHEM :
MOL FOR: C46 H56 N4 O5
MOL WT : 744.98
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 8.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 972.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.03E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 1.37E-022 (Modified Grain method)
Subcooled liquid VP: 5.26E-021 mm Hg (25 deg C, Mod-Grain method)
: 7.01E-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): 1.443e-006
log Kow used: 8.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.4498e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Substituted Ureas
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.70E-023 atm-m3/mole (4.76E-018 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: 6.997E-019 atm-m3/mole (7.090E-014 Pa-m3/mole)
VP: 1.03E-024 mm Hg (source: MPBPVP)
WS: 1.44E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.30 (KowWin est)
Log Kaw used: -20.716 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 29.016
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2785
Biowin2 (Non-Linear Model) : 0.9978
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8301 (months )
Biowin4 (Primary Survey Model) : 3.6182 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3710
Biowin6 (MITI Non-Linear Model): 0.0002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9116
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): 7.01E-019 Pa (5.26E-021 mm Hg)
Log Koa (Koawin est ): 29.016
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.28E+012
Octanol/air (Koa) model: 2.55E+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 = 182.5512 E-12 cm3/molecule-sec
Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.703 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 5.532E+008 L/kg (MCI method)
Log Koc: 8.743 (MCI method)
Koc : 1.906E+005 L/kg (Kow method)
Log Koc: 5.280 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.782E-001 L/mol-sec
Kb Half-Life at pH 8: 45.028 days
Kb Half-Life at pH 7: 1.233 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.892 (BCF = 780 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2109 days (HL = 0.06153 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.175 (BCF = 1.497)
Log BAF Arnot-Gobas method (upper trophic) = 0.176 (BAF = 1.501)
log Kow used: 8.30 (estimated)
Volatilization from Water:
Henry LC: 4.7E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.4E+019 hours (1.417E+018 days)
Half-Life from Model Lake : 3.709E+020 hours (1.545E+019 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.0105 1.41 1000
Water 1.26 1.44e+003 1000
Soil 32.4 2.88e+003 1000
Sediment 66.3 1.3e+004 0
Persistence Time: 5.05e+003 hr