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CAS Number: 68554-70-1
SMILES : O[Si]1(C)O[Si]2(C)O[Si](O1)(C)O[Si]3(C)O[Si](O2)(C)O[Si](C)(O)O3
CHEM : Silsesquioxanes, Me
MOL FOR: C6 H20 O10 Si6
MOL WT : 420.73
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 0.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 323.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 93.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.41E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000455 (Modified Grain method)
Subcooled liquid VP: 1.56E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00207 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: 0.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 650.25 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.99E-010 atm-m3/mole (2.02E-005 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: 1.888E-012 atm-m3/mole (1.913E-007 Pa-m3/mole)
VP: 3.41E-006 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.76 (KowWin est)
Log Kaw used: -8.090 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.850
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5472
Biowin2 (Non-Linear Model) : 0.0490
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2694 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2407 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5371
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3587
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): 0.00208 Pa (1.56E-005 mm Hg)
Log Koa (Koawin est ): 8.850
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00144
Octanol/air (Koa) model: 0.000174
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0495
Mackay model : 0.103
Octanol/air (Koa) model: 0.0137
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.7976 E-12 cm3/molecule-sec
Half-Life = 1.372 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.460 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0765 (Junge-Pankow, Mackay avg)
0.0137 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.304E+005 L/kg (MCI method)
Log Koc: 5.634 (MCI method)
Koc : 4.563 L/kg (Kow method)
Log Koc: 0.659 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2653 days (HL = 0.5428 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.169 (BCF = 1.475)
Log BAF Arnot-Gobas method (upper trophic) = 0.169 (BAF = 1.475)
log Kow used: 0.76 (estimated)
Volatilization from Water:
Henry LC: 1.99E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.035E+006 hours (2.514E+005 days)
Half-Life from Model Lake : 6.583E+007 hours (2.743E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 0.000834 32.9 1000
Water 3.13 900 1000
Soil 47.9 1.8e+003 1000
Sediment 48.9 8.1e+003 0
Persistence Time: 3.43e+003 hr