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CAS Number: 139-07-1
SMILES : c(ccc1CN(CL)(C)(C)CCCCCCCCCCCC)cc1
CHEM : Benzenemethanaminium, N-dodecyl-N,N-dimethyl-, chloride
MOL FOR: C21 H38 CL1 N1
MOL WT : 340.00
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 537.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 230.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.88E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.51E-009 (Modified Grain method)
Subcooled liquid VP: 3.03E-009 mm Hg (25 deg C, Mod-Grain method)
: 4.03E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 22.47
log Kow used: 2.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00014236 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.61E-012 atm-m3/mole (7.71E-007 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: 3.743E-013 atm-m3/mole (3.793E-008 Pa-m3/mole)
VP: 1.88E-011 mm Hg (source: MPBPVP)
WS: 22.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.93 (KowWin est)
Log Kaw used: -9.507 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.437
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8222
Biowin2 (Non-Linear Model) : 0.8610
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7682 (weeks )
Biowin4 (Primary Survey Model) : 3.6312 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2216
Biowin6 (MITI Non-Linear Model): 0.1448
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1385
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): 4.04E-007 Pa (3.03E-009 mm Hg)
Log Koa (Koawin est ): 12.437
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.43
Octanol/air (Koa) model: 0.671
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.996
Mackay model : 0.998
Octanol/air (Koa) model: 0.982
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.7784 E-12 cm3/molecule-sec
Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.148 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.997 (Junge-Pankow, Mackay avg)
0.982 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.717E+005 L/kg (MCI method)
Log Koc: 5.434 (MCI method)
Koc : 287.5 L/kg (Kow method)
Log Koc: 2.459 (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 v3.00):
Log BCF from regression-based method = 1.850 (BCF = 70.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5090 days (HL = 0.3097 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.718 (BCF = 52.18)
Log BAF Arnot-Gobas method (upper trophic) = 1.718 (BAF = 52.18)
log Kow used: 2.93 (estimated)
Volatilization from Water:
Henry LC: 7.61E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.419E+008 hours (5.911E+006 days)
Half-Life from Model Lake : 1.548E+009 hours (6.448E+007 days)
Removal In Wastewater Treatment:
Total removal: 5.14 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.02 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 0.0325 6.3 1000
Water 7.17 360 1000
Soil 51.9 720 1000
Sediment 40.9 3.24e+003 0
Persistence Time: 1.19e+003 hr