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CAS Number: 6418-47-9



MOL FOR: C22 H46

MOL WT : 310.61

------------------------------ 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) = 11.07

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

Boiling Pt (deg C): 350.63 (Adapted Stein & Brown method)

Melting Pt (deg C): 59.92 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000126 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0168 (Modified Grain method)

Subcooled liquid VP: 0.000266 mm Hg (25 deg C, Mod-Grain method)

: 0.0355 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.082e-006

log Kow used: 11.07 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.1061e-007 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 1.59E+002 atm-m3/mole (1.61E+007 Pa-m3/mole)

Group Method: 5.11E+002 atm-m3/mole (5.18E+007 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 4.759E+001 atm-m3/mole (4.822E+006 Pa-m3/mole)

VP: 0.000126 mm Hg (source: MPBPVP)

WS: 1.08E-006 mg/L (source: WSKOWWIN)

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

Log Kow used: 11.07 (KowWin est)

Log Kaw used: 3.813 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.257

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7081

Biowin2 (Non-Linear Model) : 0.6087

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8111 (weeks )

Biowin4 (Primary Survey Model) : 3.6687 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6281

Biowin6 (MITI Non-Linear Model): 0.7770

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5816

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.6853

BioHC Half-Life (days) : 48.4532

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.0355 Pa (0.000266 mm Hg)

Log Koa (Koawin est ): 7.257

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

Mackay model : 8.46E-005

Octanol/air (Koa) model: 4.44E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00305

Mackay model : 0.00672

Octanol/air (Koa) model: 0.000355

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 28.3433 E-12 cm3/molecule-sec

Half-Life = 0.377 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.528 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00488 (Junge-Pankow, Mackay avg)

0.000355 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.714E+006 L/kg (MCI method)

Log Koc: 6.234 (MCI method)

Koc : 4.048E+009 L/kg (Kow method)

Log Koc: 9.607 (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 = 1.532 (BCF = 34.05 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.0829 days (HL = 121 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.395 (BCF = 2.483)

Log BAF Arnot-Gobas method (upper trophic) = 3.619 (BAF = 4160)

log Kow used: 11.07 (estimated)

Volatilization from Water:

Henry LC: 159 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.798 hours

Half-Life from Model Lake : 167.4 hours (6.975 days)

Removal In Wastewater Treatment:

Total removal: 94.18 percent

Total biodegradation: 0.76 percent

Total sludge adsorption: 92.44 percent

Total to Air: 0.98 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 5.23 9.06 1000

Water 79.7 360 1000

Soil 14.4 720 1000

Sediment 0.686 3.24e+003 0

Persistence Time: 143 hr

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