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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

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