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CAS Number: 72472-02-7
SMILES : CC1(C)CCOC(C)S1
CHEM : 2,4,4-trimethyl-1,3-oxathiane
MOL FOR: C7 H14 O1 S1
MOL WT : 146.25
------------------------------ 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) = 1.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 178.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 8.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.04 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 139 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2194
log Kow used: 1.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7215.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.26E-005 atm-m3/mole (1.28E+000 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: 9.122E-005 atm-m3/mole (9.243E+000 Pa-m3/mole)
VP: 1.04 mm Hg (source: MPBPVP)
WS: 2.19E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.82 (KowWin est)
Log Kaw used: -3.288 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.108
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1466
Biowin2 (Non-Linear Model) : 0.0145
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6552 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4736 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3993
Biowin6 (MITI Non-Linear Model): 0.2684
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1947
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): 126 Pa (0.945 mm Hg)
Log Koa (Koawin est ): 5.108
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.38E-008
Octanol/air (Koa) model: 3.15E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.6E-007
Mackay model : 1.9E-006
Octanol/air (Koa) model: 2.52E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 105.5357 E-12 cm3/molecule-sec
Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.216 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.38E-006 (Junge-Pankow, Mackay avg)
2.52E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 73.46 L/kg (MCI method)
Log Koc: 1.866 (MCI method)
Koc : 69.37 L/kg (Kow method)
Log Koc: 1.841 (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 = 0.868 (BCF = 7.387 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7337 days (HL = 0.1846 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.824 (BCF = 6.674)
Log BAF Arnot-Gobas method (upper trophic) = 0.824 (BAF = 6.674)
log Kow used: 1.82 (estimated)
Volatilization from Water:
Henry LC: 1.26E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 57.43 hours (2.393 days)
Half-Life from Model Lake : 727.9 hours (30.33 days)
Removal In Wastewater Treatment:
Total removal: 2.80 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.00 percent
Total to Air: 0.70 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.161 2.43 1000
Water 26.3 900 1000
Soil 73.4 1.8e+003 1000
Sediment 0.142 8.1e+003 0
Persistence Time: 818 hr