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CAS Number: 1330-85-4

SMILES : CN(CL)(Cc1cc(ccc1)CCCCCCCCCCCC)(C)C

CHEM : Benzenemethanaminium, ar-dodecyl-N,N,N-trimethyl-, chloride

MOL FOR: C22 H40 CL1 N1

MOL WT : 354.02

------------------------------ 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) = 3.48

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 549.23 (Adapted Stein & Brown method)

Melting Pt (deg C): 235.59 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.17E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 1.09E-009 (Modified Grain method)

Subcooled liquid VP: 1.52E-009 mm Hg (25 deg C, Mod-Grain method)

: 2.03E-007 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 6.305

log Kow used: 3.48 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.4215e-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 : 8.39E-012 atm-m3/mole (8.51E-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: 6.036E-013 atm-m3/mole (6.116E-008 Pa-m3/mole)

VP: 8.17E-012 mm Hg (source: MPBPVP)

WS: 6.3 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 3.48 (KowWin est)

Log Kaw used: -9.465 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.945

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7421

Biowin2 (Non-Linear Model) : 0.5993

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6403 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5375 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.0669

Biowin6 (MITI Non-Linear Model): 0.0554

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4886

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): 2.03E-007 Pa (1.52E-009 mm Hg)

Log Koa (Koawin est ): 12.945

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 14.8

Octanol/air (Koa) model: 2.16

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.998

Mackay model : 0.999

Octanol/air (Koa) model: 0.994

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 39.7022 E-12 cm3/molecule-sec

Half-Life = 0.269 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.233 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.999 (Junge-Pankow, Mackay avg)

0.994 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.165E+005 L/kg (MCI method)

Log Koc: 5.620 (MCI method)

Koc : 579.2 L/kg (Kow method)

Log Koc: 2.763 (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) = 0.0225 days (HL = 1.053 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.265 (BCF = 184.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.265 (BAF = 184.3)

log Kow used: 3.48 (estimated)

Volatilization from Water:

Henry LC: 8.39E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.313E+008 hours (5.471E+006 days)

Half-Life from Model Lake : 1.432E+009 hours (5.968E+007 days)

Removal In Wastewater Treatment:

Total removal: 12.58 percent

Total biodegradation: 0.18 percent

Total sludge adsorption: 12.40 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 0.0225 6.47 1000

Water 3.33 900 1000

Soil 45.6 1.8e+003 1000

Sediment 51 8.1e+003 0

Persistence Time: 3.18e+003 hr

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