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CAS Number: 123529-21-5



MOL FOR: C26 H53 CL1 N2 O3

MOL WT : 477.18

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 2.55

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

Boiling Pt (deg C): 757.09 (Adapted Stein & Brown method)

Melting Pt (deg C): 332.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.54E-023 (Modified Grain method)

VP (Pa, 25 deg C) : 8.72E-021 (Modified Grain method)

Subcooled liquid VP: 2.01E-019 mm Hg (25 deg C, Mod-Grain method)

: 2.68E-017 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 6.656

log Kow used: 2.55 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.039679 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 4.73E-022 atm-m3/mole (4.79E-017 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: 6.169E-024 atm-m3/mole (6.251E-019 Pa-m3/mole)

VP: 6.54E-023 mm Hg (source: MPBPVP)

WS: 6.66 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.55 (KowWin est)

Log Kaw used: -19.714 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 22.264

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1564

Biowin2 (Non-Linear Model) : 0.9527

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7087 (weeks-months)

Biowin4 (Primary Survey Model) : 3.8927 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6340

Biowin6 (MITI Non-Linear Model): 0.5188

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2795

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): 2.68E-017 Pa (2.01E-019 mm Hg)

Log Koa (Koawin est ): 22.264

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

Mackay model : 1.12E+011

Octanol/air (Koa) model: 4.51E+009

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 = 128.1675 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 135.7675 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.001 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.945 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

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 : 6079 L/kg (MCI method)

Log Koc: 3.784 (MCI method)

Koc : 25.12 L/kg (Kow method)

Log Koc: 1.400 (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) = -1.4599 days (HL = 0.03468 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.990 (BCF = 9.763)

Log BAF Arnot-Gobas method (upper trophic) = 0.990 (BAF = 9.763)

log Kow used: 2.55 (estimated)

Volatilization from Water:

Henry LC: 4.73E-022 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.704E+018 hours (1.127E+017 days)

Half-Life from Model Lake : 2.95E+019 hours (1.229E+018 days)

Removal In Wastewater Treatment:

Total removal: 3.25 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.14 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 0.0207 1.03 1000

Water 13.5 900 1000

Soil 81.7 1.8e+003 1000

Sediment 4.75 8.1e+003 0

Persistence Time: 1.43e+003 hr

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