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CAS Number: 1351668-35-3

SMILES : CCCCCCCCCCCC(=O)Oc1ccc(cc1)CC2C(=O)N(C(C3N2C(=O)CCN3C(=O)NCc4ccccc4)C



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:


Substituted Ureas


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

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