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: 538-71-6
SMILES : c(ccc1OCCN(Br)(C)(C)CCCCCCCCCCCC)cc1
CHEM : 1-Dodecanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-, bromide
MOL FOR: C22 H40 Br1 N1 O1
MOL WT : 414.47
------------------------------ 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) = 4.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 581.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 250.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.07E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 4.09E-009 (Modified Grain method)
MP (exp database): 112.5 deg C
Subcooled liquid VP: 2.24E-010 mm Hg (25 deg C, Mod-Grain method)
: 2.98E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.641
log Kow used: 4.20 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 5e+005 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.9497e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.30E-013 atm-m3/mole (4.36E-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: 2.612E-011 atm-m3/mole (2.647E-006 Pa-m3/mole)
VP: 3.07E-011 mm Hg (source: MPBPVP)
WS: 0.641 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.20 (KowWin est)
Log Kaw used: -10.755 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.955
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9187
Biowin2 (Non-Linear Model) : 0.9532
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5455 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6008 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3498
Biowin6 (MITI Non-Linear Model): 0.1653
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0989
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): 2.99E-008 Pa (2.24E-010 mm Hg)
Log Koa (Koawin est ): 14.955
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 100
Octanol/air (Koa) model: 221
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 = 86.1607 E-12 cm3/molecule-sec
Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.490 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 1.89E+005 L/kg (MCI method)
Log Koc: 5.276 (MCI method)
Koc : 1648 L/kg (Kow method)
Log Koc: 3.217 (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) = 0.0073 days (HL = 1.017 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.533 (BCF = 341.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.533 (BAF = 341.5)
log Kow used: 4.20 (estimated)
Volatilization from Water:
Henry LC: 4.3E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.772E+009 hours (1.155E+008 days)
Half-Life from Model Lake : 3.024E+010 hours (1.26E+009 days)
Removal In Wastewater Treatment:
Total removal: 39.94 percent
Total biodegradation: 0.40 percent
Total sludge adsorption: 39.54 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 0.000339 2.98 1000
Water 4.58 900 1000
Soil 55.2 1.8e+003 1000
Sediment 40.2 8.1e+003 0
Persistence Time: 2.97e+003 hr