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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