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CAS Number: 154702-15-5

SMILES : CCCCC(CC)COC(=O)c1ccc(cc1)Nc2nc(nc(n2)Nc3ccc(cc3)C(=O)NC(C)(C)C)Nc4cc



MOL FOR: C44 H59 N7 O5

MOL WT : 766.00

------------------------------ 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) = 14.03

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

Boiling Pt (deg C): 893.45 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 1.67E-022 (Modified Grain method)

VP (Pa, 25 deg C) : 2.23E-020 (Modified Grain method)

Subcooled liquid VP: 8.58E-019 mm Hg (25 deg C, Mod-Grain method)

: 1.14E-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): 1.333e-011

log Kow used: 14.03 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.66e-007 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:




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

Bond Method : 1.47E-022 atm-m3/mole (1.49E-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: 1.263E-011 atm-m3/mole (1.279E-006 Pa-m3/mole)

VP: 1.67E-022 mm Hg (source: MPBPVP)

WS: 1.33E-011 mg/L (source: WSKOWWIN)

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

Log Kow used: 14.03 (KowWin est)

Log Kaw used: -20.221 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 34.251

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2826

Biowin2 (Non-Linear Model) : 0.0015

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.4665 (recalcitrant)

Biowin4 (Primary Survey Model) : 3.4080 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.5470

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -3.0434

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): 1.14E-016 Pa (8.58E-019 mm Hg)

Log Koa (Koawin est ): 34.251

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

Mackay model : 2.62E+010

Octanol/air (Koa) model: 4.38E+021

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 = 227.8148 E-12 cm3/molecule-sec

Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.563 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 : 8.582E+008 L/kg (MCI method)

Log Koc: 8.934 (MCI method)

Koc : 1.368E+008 L/kg (Kow method)

Log Koc: 8.136 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.672E-003 L/mol-sec

Kb Half-Life at pH 8: 4.701 years

Kb Half-Life at pH 7: 47.007 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) = 1.0726 days (HL = 11.82 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)

Log BAF Arnot-Gobas method (upper trophic) = -0.029 (BAF = 0.9364)

log Kow used: 14.03 (estimated)

Volatilization from Water:

Henry LC: 1.47E-022 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.102E+019 hours (4.593E+017 days)

Half-Life from Model Lake : 1.203E+020 hours (5.011E+018 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 0.000752 1.13 1000

Water 4.02 4.32e+003 1000

Soil 95.9 8.64e+003 1000

Sediment 0.0835 3.89e+004 0

Persistence Time: 7.8e+003 hr

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