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CAS Number: 93762-18-6
SMILES : CCCCCCCCCCCCCCOC(=O)CN(CL)(C)(C)CCCNC(=O)CCCCCCCC=CCC=CCCCCC
CHEM :
MOL FOR: C39 H75 CL1 N2 O3
MOL WT : 655.50
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 9.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 861.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.29E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 1.72E-019 (Modified Grain method)
Subcooled liquid VP: 6.61E-018 mm Hg (25 deg C, Mod-Grain method)
: 8.81E-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): 2.558e-007
log Kow used: 9.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.555e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.34E-016 atm-m3/mole (3.38E-011 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: 4.350E-015 atm-m3/mole (4.407E-010 Pa-m3/mole)
VP: 1.29E-021 mm Hg (source: MPBPVP)
WS: 2.56E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.87 (KowWin est)
Log Kaw used: -13.865 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.735
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0367
Biowin2 (Non-Linear Model) : 0.9846
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4333 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8745 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6826
Biowin6 (MITI Non-Linear Model): 0.4592
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4918
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): 8.81E-016 Pa (6.61E-018 mm Hg)
Log Koa (Koawin est ): 23.735
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.4E+009
Octanol/air (Koa) model: 1.33E+011
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 = 177.3953 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 192.5953 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.724 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.666 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
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 : 3.245E+008 L/kg (MCI method)
Log Koc: 8.511 (MCI method)
Koc : 1.608E+006 L/kg (Kow method)
Log Koc: 6.206 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.856E-002 L/mol-sec
Kb Half-Life at pH 8: 208.057 days
Kb Half-Life at pH 7: 5.696 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = 0.6066 days (HL = 4.042 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.292 (BCF = 1.957)
Log BAF Arnot-Gobas method (upper trophic) = 1.541 (BAF = 34.78)
log Kow used: 9.87 (estimated)
Volatilization from Water:
Henry LC: 3.34E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.488E+012 hours (1.87E+011 days)
Half-Life from Model Lake : 4.896E+013 hours (2.04E+012 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 0.0102 0.611 1000
Water 2.89 900 1000
Soil 31.8 1.8e+003 1000
Sediment 65.3 8.1e+003 0
Persistence Time: 2.78e+003 hr