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CAS Number: 88122-99-0

SMILES : n2c(nc(nc2Nc3ccc(C(=O)OCC(CCCC)CC)cc3)Nc4ccc(C(=O)OCC(CCCC)CC)cc4)Nc1



MOL FOR: C48 H66 N6 O6

MOL WT : 823.10

------------------------------ 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) = 17.05

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 874.40 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.67E-022 (Modified Grain method)

VP (Pa, 25 deg C) : 7.56E-020 (Modified Grain method)

Subcooled liquid VP: 2.91E-018 mm Hg (25 deg C, Mod-Grain method)

: 3.87E-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): 1.446e-014

log Kow used: 17.05 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.231e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:




Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 3.26E-018 atm-m3/mole (3.30E-013 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: 4.247E-008 atm-m3/mole (4.303E-003 Pa-m3/mole)

VP: 5.67E-022 mm Hg (source: MPBPVP)

WS: 1.45E-014 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 17.05 (KowWin est)

Log Kaw used: -15.875 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 32.925

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5118

Biowin2 (Non-Linear Model) : 0.0866

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0452 (months )

Biowin4 (Primary Survey Model) : 3.7716 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.3713

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -2.2435

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): 3.88E-016 Pa (2.91E-018 mm Hg)

Log Koa (Koawin est ): 32.925

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 7.73E+009

Octanol/air (Koa) model: 2.07E+020

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 = 175.5076 E-12 cm3/molecule-sec

Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.731 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 : 1E+010 L/kg (MCI method)

Log Koc: 11.942 (MCI method)

Koc : 1.142E+010 L/kg (Kow method)

Log Koc: 10.058 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 7.008E-003 L/mol-sec

Kb Half-Life at pH 8: 3.134 years

Kb Half-Life at pH 7: 31.338 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.7066 days (HL = 50.89 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8941)

log Kow used: 17.05 (estimated)

Volatilization from Water:

Henry LC: 3.26E-018 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.153E+014 hours (2.147E+013 days)

Half-Life from Model Lake : 5.621E+015 hours (2.342E+014 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 0.0384 1.46 1000

Water 13.4 1.44e+003 1000

Soil 86.5 2.88e+003 1000

Sediment 0.00192 1.3e+004 0

Persistence Time: 1.69e+003 hr

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