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CAS Number: 1336-17-0

SMILES : O1OC(OOC(OOC1(C)C)(C)C)(C)C

CHEM : hexamethyl-1,2,4,5,7,8-hexaoxonane

MOL FOR: C9 H18 O6

MOL WT : 222.24

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 4.63

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

Boiling Pt (deg C): 263.59 (Adapted Stein & Brown method)

Melting Pt (deg C): 64.56 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00944 (Modified Grain method)

VP (Pa, 25 deg C) : 1.26 (Modified Grain method)

Subcooled liquid VP: 0.0221 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 3.725

log Kow used: 4.63 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.2621 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Peroxy Acids

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

Bond Method : 3.49E-006 atm-m3/mole (3.53E-001 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: 7.411E-004 atm-m3/mole (7.509E+001 Pa-m3/mole)

VP: 0.00944 mm Hg (source: MPBPVP)

WS: 3.73 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.63 (KowWin est)

Log Kaw used: -3.846 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.476

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0900

Biowin2 (Non-Linear Model) : 0.0049

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0717 (months )

Biowin4 (Primary Survey Model) : 3.0668 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2563

Biowin6 (MITI Non-Linear Model): 0.0707

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6440

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): 2.95 Pa (0.0221 mm Hg)

Log Koa (Koawin est ): 8.476

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

Mackay model : 1.02E-006

Octanol/air (Koa) model: 7.35E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.68E-005

Mackay model : 8.14E-005

Octanol/air (Koa) model: 0.00584

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 1.0037 E-12 cm3/molecule-sec

Half-Life = 10.657 Days (12-hr day; 1.5E6 OH/cm3)

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.91E-005 (Junge-Pankow, Mackay avg)

0.00584 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.126E+004 L/kg (MCI method)

Log Koc: 4.051 (MCI method)

Koc : 1.042E+004 L/kg (Kow method)

Log Koc: 4.018 (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 v3.00):

Log BCF from regression-based method = 2.722 (BCF = 526.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1087 days (HL = 0.7785 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.484 (BCF = 305)

Log BAF Arnot-Gobas method (upper trophic) = 2.485 (BAF = 305.5)

log Kow used: 4.63 (estimated)

Volatilization from Water:

Henry LC: 3.49E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 251.6 hours (10.48 days)

Half-Life from Model Lake : 2870 hours (119.6 days)

Removal In Wastewater Treatment:

Total removal: 62.69 percent

Total biodegradation: 0.57 percent

Total sludge adsorption: 62.05 percent

Total to Air: 0.07 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.3 256 1000

Water 11.7 1.44e+003 1000

Soil 77 2.88e+003 1000

Sediment 10 1.3e+004 0

Persistence Time: 1.88e+003 hr

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