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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