Try beta.chemspider
2,4,6-Triethyl-1,3,5-trithiane
CCC1SC(SC(S1)CC)CC
InChI=1S/C9H18S3/c1-4-7-10-8(5-2)12-9(6-3)11-7/h7-9H,4-6H2,1-3H3
PHQSYHLEPPMJSU-UHFFFAOYSA-N
CSID:19325505, http://www.chemspider.com/Chemical-Structure.19325505.html (accessed 20:27, May 18, 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) = 5.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 294.73 (Adapted Stein & Brown method) Melting Pt (deg C): 81.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000752 (Modified Grain method) Subcooled liquid VP: 0.00258 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): 0.5581 log Kow used: 5.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.746 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.943E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.59 (KowWin est) Log Kaw used: -5.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.766 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6417 Biowin2 (Non-Linear Model) : 0.4626 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7076 (weeks-months) Biowin4 (Primary Survey Model) : 3.5268 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2372 Biowin6 (MITI Non-Linear Model): 0.0504 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7937 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.2600 BioHC Half-Life (days) : 18.1958 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.344 Pa (0.00258 mm Hg) Log Koa (Koawin est ): 10.766 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.72E-006 Octanol/air (Koa) model: 0.0143 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000315 Mackay model : 0.000697 Octanol/air (Koa) model: 0.534 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 444.5776 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.322 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000506 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5071 Log Koc: 3.705 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 = 3.607 (BCF = 4049) log Kow used: 5.59 (estimated) Volatilization from Water: Henry LC: 1.63E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5358 hours (223.3 days) Half-Life from Model Lake : 5.858E+004 hours (2441 days) Removal In Wastewater Treatment: Total removal: 89.31 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.56 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 0.0137 0.577 1000 Water 6.54 900 1000 Soil 44 1.8e+003 1000 Sediment 49.4 8.1e+003 0 Persistence Time: 1.99e+003 hr
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