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2-(Butylsulfanyl)-5,6-dihydro-4H-1,3-thiazine
CCCCSC1=NCCCS1
InChI=1S/C8H15NS2/c1-2-3-6-10-8-9-5-4-7-11-8/h2-7H2,1H3
ZJRKXQLOQNTBCY-UHFFFAOYSA-N
CSID:242554, http://www.chemspider.com/Chemical-Structure.242554.html (accessed 11:47, May 2, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 277.79 (Adapted Stein & Brown method) Melting Pt (deg C): 70.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00233 (Modified Grain method) Subcooled liquid VP: 0.0063 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): 7.192 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.992 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.56E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.071E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -4.510 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.000 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7658 Biowin2 (Non-Linear Model) : 0.8970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0791 (weeks ) Biowin4 (Primary Survey Model) : 3.8436 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3567 Biowin6 (MITI Non-Linear Model): 0.2844 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1567 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): 0.84 Pa (0.0063 mm Hg) Log Koa (Koawin est ): 9.000 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.57E-006 Octanol/air (Koa) model: 0.000245 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000129 Mackay model : 0.000286 Octanol/air (Koa) model: 0.0193 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.6126 E-12 cm3/molecule-sec Half-Life = 0.402 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.823 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000207 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3249 Log Koc: 3.512 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 = 2.761 (BCF = 576.1) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 7.56E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1067 hours (44.46 days) Half-Life from Model Lake : 1.176E+004 hours (489.8 days) Removal In Wastewater Treatment: Total removal: 55.51 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.754 9.65 1000 Water 21.6 360 1000 Soil 69.5 720 1000 Sediment 8.09 3.24e+003 0 Persistence Time: 516 hr
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