Try beta.chemspider
2,5-Dimethyl-7lambda~4~-[1,2]dithiolo[1,5-b][1,2]oxathiole
CC1=CC2=S(O1)SC(=C2)C
InChI=1S/C7H8OS2/c1-5-3-7-4-6(2)9-10(7)8-5/h3-4H,1-2H3
HMXLWBVCUILLKW-UHFFFAOYSA-N
CSID:516305, http://www.chemspider.com/Chemical-Structure.516305.html (accessed 01:01, Jul 8, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 258.31 (Adapted Stein & Brown method) Melting Pt (deg C): 62.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00779 (Modified Grain method) Subcooled liquid VP: 0.0173 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 252.9 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 304.97 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.982E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (KowWin est) Log Kaw used: -0.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.848 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6655 Biowin2 (Non-Linear Model) : 0.6371 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8185 (weeks ) Biowin4 (Primary Survey Model) : 3.5992 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2129 Biowin6 (MITI Non-Linear Model): 0.0870 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5299 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): 2.31 Pa (0.0173 mm Hg) Log Koa (Koawin est ): 2.848 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E-006 Octanol/air (Koa) model: 1.73E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.7E-005 Mackay model : 0.000104 Octanol/air (Koa) model: 1.38E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 399.0720 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.298 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 7.55E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 859.5 Log Koc: 2.934 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.442 (BCF = 27.64) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 0.0209 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.376 hours Half-Life from Model Lake : 125.1 hours (5.211 days) Removal In Wastewater Treatment: Total removal: 89.17 percent Total biodegradation: 0.03 percent Total sludge adsorption: 1.91 percent Total to Air: 87.23 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.803 0.611 1000 Water 71.5 360 1000 Soil 26.9 720 1000 Sediment 0.801 3.24e+003 0 Persistence Time: 86.6 hr
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