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CAS Number: 136920-10-0



MOL FOR: C30 H63 CL1 N2 O3

MOL WT : 535.30

------------------------------ 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) = 4.73

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

Boiling Pt (deg C): 799.93 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.34E-024 (Modified Grain method)

VP (Pa, 25 deg C) : 1.79E-022 (Modified Grain method)

Subcooled liquid VP: 6.89E-021 mm Hg (25 deg C, Mod-Grain method)

: 9.19E-019 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.0388

log Kow used: 4.73 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.00014308 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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

Bond Method : 1.67E-021 atm-m3/mole (1.69E-016 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: 2.433E-023 atm-m3/mole (2.465E-018 Pa-m3/mole)

VP: 1.34E-024 mm Hg (source: MPBPVP)

WS: 0.0388 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.73 (KowWin est)

Log Kaw used: -19.166 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 23.896

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1287

Biowin2 (Non-Linear Model) : 0.8983

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5803 (weeks-months)

Biowin4 (Primary Survey Model) : 3.8088 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7452

Biowin6 (MITI Non-Linear Model): 0.7145

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0235

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): 9.19E-019 Pa (6.89E-021 mm Hg)

Log Koa (Koawin est ): 23.896

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

Mackay model : 3.27E+012

Octanol/air (Koa) model: 1.93E+011

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 = 80.7743 E-12 cm3/molecule-sec

Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.589 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 : 6.706E+004 L/kg (MCI method)

Log Koc: 4.826 (MCI method)

Koc : 403.5 L/kg (Kow method)

Log Koc: 2.606 (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) = -0.9917 days (HL = 0.1019 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.639 (BCF = 43.56)

Log BAF Arnot-Gobas method (upper trophic) = 1.639 (BAF = 43.57)

log Kow used: 4.73 (estimated)

Volatilization from Water:

Henry LC: 1.67E-021 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.111E+017 hours (3.38E+016 days)

Half-Life from Model Lake : 8.849E+018 hours (3.687E+017 days)

Removal In Wastewater Treatment:

Total removal: 67.35 percent

Total biodegradation: 0.61 percent

Total sludge adsorption: 66.74 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 0.0753 3.18 1000

Water 9.28 900 1000

Soil 57 1.8e+003 1000

Sediment 33.6 8.1e+003 0

Persistence Time: 1.69e+003 hr

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