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CAS Number: 37139-99-4
SMILES : c(ccc1CN(CL)(C)(C)CCCCCCCCC=CCCCCCCCC)cc1
CHEM : Benzenemethanaminium, N,N-dimethyl-N-9-octadecenyl-, chloride, (Z)-
MOL FOR: C27 H48 CL1 N1
MOL WT : 422.14
------------------------------ 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) = 5.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 610.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 264.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.15E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.22E-011 (Modified Grain method)
Subcooled liquid VP: 3.84E-011 mm Hg (25 deg C, Mod-Grain method)
: 5.13E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.03272
log Kow used: 5.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.2214e-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 : 3.66E-011 atm-m3/mole (3.71E-006 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: 1.553E-012 atm-m3/mole (1.574E-007 Pa-m3/mole)
VP: 9.15E-014 mm Hg (source: MPBPVP)
WS: 0.0327 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.66 (KowWin est)
Log Kaw used: -8.825 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.485
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7831
Biowin2 (Non-Linear Model) : 0.6586
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5866 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5126 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1872
Biowin6 (MITI Non-Linear Model): 0.0853
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1816
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): 5.12E-009 Pa (3.84E-011 mm Hg)
Log Koa (Koawin est ): 14.485
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 586
Octanol/air (Koa) model: 75
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 = 102.3022 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 109.9022 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.255 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.168 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 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 : 9.955E+006 L/kg (MCI method)
Log Koc: 6.998 (MCI method)
Koc : 9304 L/kg (Kow method)
Log Koc: 3.969 (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) = 0.4143 days (HL = 2.596 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.981 (BCF = 958.2)
Log BAF Arnot-Gobas method (upper trophic) = 3.043 (BAF = 1105)
log Kow used: 5.66 (estimated)
Volatilization from Water:
Henry LC: 3.66E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.287E+007 hours (1.369E+006 days)
Half-Life from Model Lake : 3.586E+008 hours (1.494E+007 days)
Removal In Wastewater Treatment:
Total removal: 89.99 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.24 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 0.0164 1.15 1000
Water 1.86 900 1000
Soil 28.7 1.8e+003 1000
Sediment 69.5 8.1e+003 0
Persistence Time: 3.15e+003 hr