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CAS Number: 27959-66-6
SMILES : CC1(C)CCOCS1
CHEM : 4,4-dimethyl-1,3-oxathiane
MOL FOR: C6 H12 O1 S1
MOL WT : 132.22
------------------------------ 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) = 1.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 163.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 0.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.14 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 285 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5705
log Kow used: 1.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21550 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.49E-006 atm-m3/mole (9.61E-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: 6.526E-005 atm-m3/mole (6.612E+000 Pa-m3/mole)
VP: 2.14 mm Hg (source: MPBPVP)
WS: 5.71E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.40 (KowWin est)
Log Kaw used: -3.411 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.811
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1533
Biowin2 (Non-Linear Model) : 0.0176
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6862 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4938 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4479
Biowin6 (MITI Non-Linear Model): 0.4375
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2746
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): 260 Pa (1.95 mm Hg)
Log Koa (Koawin est ): 4.811
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.15E-008
Octanol/air (Koa) model: 1.59E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.17E-007
Mackay model : 9.23E-007
Octanol/air (Koa) model: 1.27E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.5030 E-12 cm3/molecule-sec
Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.232 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.7E-007 (Junge-Pankow, Mackay avg)
1.27E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 45.78 L/kg (MCI method)
Log Koc: 1.661 (MCI method)
Koc : 40.63 L/kg (Kow method)
Log Koc: 1.609 (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 = 0.593 (BCF = 3.917 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9875 days (HL = 0.1029 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.473 (BCF = 2.969)
Log BAF Arnot-Gobas method (upper trophic) = 0.473 (BAF = 2.969)
log Kow used: 1.40 (estimated)
Volatilization from Water:
Henry LC: 9.49E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 72.11 hours (3.005 days)
Half-Life from Model Lake : 883.1 hours (36.8 days)
Removal In Wastewater Treatment:
Total removal: 2.47 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 percent
Total to Air: 0.53 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.305 4.46 1000
Water 30.1 900 1000
Soil 69.5 1.8e+003 1000
Sediment 0.123 8.1e+003 0
Persistence Time: 767 hr