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CAS Number: 9007-58-3

SMILES : O=C(NC)C1N(C(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)C(C)CC)C(C)C)

CCC1

CHEM :

MOL FOR: C27 H48 N6 O6

MOL WT : 552.72

------------------------------ 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) = 0.43

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

Boiling Pt (deg C): 913.62 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 4.58E-023 (Modified Grain method)

VP (Pa, 25 deg C) : 6.11E-021 (Modified Grain method)

Subcooled liquid VP: 2.35E-019 mm Hg (25 deg C, Mod-Grain method)

: 3.13E-017 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 140.7

log Kow used: 0.43 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Amides

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

Bond Method : 1.95E-029 atm-m3/mole (1.98E-024 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: 2.367E-025 atm-m3/mole (2.399E-020 Pa-m3/mole)

VP: 4.58E-023 mm Hg (source: MPBPVP)

WS: 141 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.43 (KowWin est)

Log Kaw used: -27.098 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 27.528

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.7453

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.6525 (recalcitrant)

Biowin4 (Primary Survey Model) : 4.2829 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.2533

Biowin6 (MITI Non-Linear Model): 0.0012

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -4.4455

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): 3.13E-017 Pa (2.35E-019 mm Hg)

Log Koa (Koawin est ): 27.528

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

Mackay model : 9.57E+010

Octanol/air (Koa) model: 8.28E+014

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 = 105.4180 E-12 cm3/molecule-sec

Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.218 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 : 3.595E+006 L/kg (MCI method)

Log Koc: 6.556 (MCI method)

Koc : 10.07 L/kg (Kow method)

Log Koc: 1.003 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -5.2065 days (HL = 6.216e-006 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.025 (BCF = 0.944)

Log BAF Arnot-Gobas method (upper trophic) = -0.025 (BAF = 0.944)

log Kow used: 0.43 (estimated)

Volatilization from Water:

Henry LC: 1.95E-029 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.059E+025 hours (2.941E+024 days)

Half-Life from Model Lake : 7.701E+026 hours (3.209E+025 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 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 2.16e-010 2.44 1000

Water 0.633 4.32e+003 1000

Soil 53.2 8.64e+003 1000

Sediment 46.1 3.89e+004 0

Persistence Time: 1.48e+004 hr

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