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CAS Number: 220637-45-6

SMILES : CC(C)CCCCCCCCCCCCCCC(=O)NCCCN(CL)(C)(CCCNC(=O)CCCCCCCCCCCCCCC(C)C)CC1

CO1

CHEM :

MOL FOR: C46 H92 CL1 N3 O3

MOL WT : 770.72

------------------------------ 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) = 11.08

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

Boiling Pt (deg C): 1008.39 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 9.83E-026 (Modified Grain method)

VP (Pa, 25 deg C) : 1.31E-023 (Modified Grain method)

Subcooled liquid VP: 5.04E-022 mm Hg (25 deg C, Mod-Grain method)

: 6.72E-020 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 4.046e-009

log Kow used: 11.08 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.7072e-007 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Epoxides, mono

Amides

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

Bond Method : 4.29E-020 atm-m3/mole (4.34E-015 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: 2.464E-017 atm-m3/mole (2.496E-012 Pa-m3/mole)

VP: 9.83E-026 mm Hg (source: MPBPVP)

WS: 4.05E-009 mg/L (source: WSKOWWIN)

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

Log Kow used: 11.08 (KowWin est)

Log Kaw used: -17.756 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 28.836

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4536

Biowin2 (Non-Linear Model) : 0.0025

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.3789 (recalcitrant)

Biowin4 (Primary Survey Model) : 3.1369 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3272

Biowin6 (MITI Non-Linear Model): 0.0591

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8951

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): 6.72E-020 Pa (5.04E-022 mm Hg)

Log Koa (Koawin est ): 28.836

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

Mackay model : 4.46E+013

Octanol/air (Koa) model: 1.68E+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 = 107.1002 E-12 cm3/molecule-sec

Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.198 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 : 4.785E+009 L/kg (MCI method)

Log Koc: 9.680 (MCI method)

Koc : 6.682E+006 L/kg (Kow method)

Log Koc: 6.825 (Kow method)

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

Total Ka (acid-catalyzed) at 25 deg C : 7.206E-002 L/mol-sec

Ka Half-Life at pH 7: 3.048 years

(Total Ka applies to epoxide(s) only)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.850 (BCF = 70.79 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4777 days (HL = 3.004 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.026 (BCF = 0.942)

Log BAF Arnot-Gobas method (upper trophic) = 0.259 (BAF = 1.817)

log Kow used: 11.08 (estimated)

Volatilization from Water:

Henry LC: 4.29E-020 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.789E+016 hours (1.579E+015 days)

Half-Life from Model Lake : 4.133E+017 hours (1.722E+016 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 0.0101 2.4 1000

Water 1.15 4.32e+003 1000

Soil 44.9 8.64e+003 1000

Sediment 53.9 3.89e+004 0

Persistence Time: 1e+004 hr

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