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CAS Number: 68783-78-8
SMILES : CCCCCCCCC=CCCCCCCCN(CL)(C)(C)CCCCCCCCC=CCCCCCCCC
CHEM : Quaternary ammonium compounds, dimethylditallow alkyl, chlorides
MOL FOR: C37 H74 CL1 N1
MOL WT : 568.46
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 11.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 715.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 313.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.59E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 4.79E-015 (Modified Grain method)
Subcooled liquid VP: 6.25E-014 mm Hg (25 deg C, Mod-Grain method)
: 8.33E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.24e-008
log Kow used: 11.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.6846e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.71E-008 atm-m3/mole (3.76E-003 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: 8.288E-010 atm-m3/mole (8.398E-005 Pa-m3/mole)
VP: 3.59E-017 mm Hg (source: MPBPVP)
WS: 3.24E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.59 (KowWin est)
Log Kaw used: -5.819 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.409
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6938
Biowin2 (Non-Linear Model) : 0.2016
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5396 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5657 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4712
Biowin6 (MITI Non-Linear Model): 0.2723
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0958
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): 8.33E-012 Pa (6.25E-014 mm Hg)
Log Koa (Koawin est ): 17.409
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.6E+005
Octanol/air (Koa) model: 6.3E+004
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 = 173.5992 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 188.7991 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.739 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.680 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 : 3.939E+009 L/kg (MCI method)
Log Koc: 9.595 (MCI method)
Koc : 1.773E+007 L/kg (Kow method)
Log Koc: 7.249 (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 = 1.850 (BCF = 70.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.7142 days (HL = 517.8 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.318 (BCF = 2.078)
Log BAF Arnot-Gobas method (upper trophic) = 3.704 (BAF = 5053)
log Kow used: 11.59 (estimated)
Volatilization from Water:
Henry LC: 3.71E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.763E+004 hours (1568 days)
Half-Life from Model Lake : 4.107E+005 hours (1.711E+004 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 0.0134 0.617 1000
Water 5.69 900 1000
Soil 41.5 1.8e+003 1000
Sediment 52.8 8.1e+003 0
Persistence Time: 2.14e+003 hr