This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 56-93-9
SMILES : c1(CN(CL)(C)(C)C)ccccc1
CHEM : Benzenemethanaminium, N,N,N-trimethyl-, chloride
MOL FOR: C10 H16 CL1 N1
MOL WT : 185.70
------------------------------ 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) = -2.47
Log Kow (Exper. database match) = -2.17
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 409.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 155.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.31E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.08E-006 (Modified Grain method)
MP (exp database): 239 dec deg C
Subcooled liquid VP: 4.75E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000633 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -2.17 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 62.794 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.37E-013 atm-m3/mole (3.41E-008 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: 5.644E-015 atm-m3/mole (5.719E-010 Pa-m3/mole)
VP: 2.31E-008 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.17 (exp database)
Log Kaw used: -10.861 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.691
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7872
Biowin2 (Non-Linear Model) : 0.8976
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8108 (weeks )
Biowin4 (Primary Survey Model) : 3.5847 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1371
Biowin6 (MITI Non-Linear Model): 0.1145
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1066
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): 0.000633 Pa (4.75E-006 mm Hg)
Log Koa (Koawin est ): 8.691
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00474
Octanol/air (Koa) model: 0.000121
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.146
Mackay model : 0.275
Octanol/air (Koa) model: 0.00955
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.3257 E-12 cm3/molecule-sec
Half-Life = 0.617 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.408 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.21 (Junge-Pankow, Mackay avg)
0.00955 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 336.8 L/kg (MCI method)
Log Koc: 2.527 (MCI method)
Koc : 0.4342 L/kg (Kow method)
Log Koc: -0.362 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9804 days (HL = 0.01046 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8932)
log Kow used: -2.17 (expkow database)
Volatilization from Water:
Henry LC: 3.37E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.367E+009 hours (9.865E+007 days)
Half-Life from Model Lake : 2.583E+010 hours (1.076E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 1.77e-005 14.8 1000
Water 17.1 360 1000
Soil 82.7 720 1000
Sediment 0.244 3.24e+003 0
Persistence Time: 772 hr