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Methyl (2-methyl-4-oxo-2-pentanyl)carbamodithioate
CC(=O)CC(C)(C)NC(=S)SC
InChI=1S/C8H15NOS2/c1-6(10)5-8(2,3)9-7(11)12-4/h5H2,1-4H3,(H,9,11)
VARFHUXZINIXAZ-UHFFFAOYSA-N
CSID:1461440, http://www.chemspider.com/Chemical-Structure.1461440.html (accessed 04:19, Apr 26, 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) = 0.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.79 (Adapted Stein & Brown method) Melting Pt (deg C): 80.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000807 (Modified Grain method) Subcooled liquid VP: 0.00271 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): 6.886e+004 log Kow used: 0.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.37E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.166E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.92 (KowWin est) Log Kaw used: -5.466 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.386 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5522 Biowin2 (Non-Linear Model) : 0.2547 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4641 (weeks-months) Biowin4 (Primary Survey Model) : 3.5695 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2942 Biowin6 (MITI Non-Linear Model): 0.2238 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1823 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): 0.361 Pa (0.00271 mm Hg) Log Koa (Koawin est ): 6.386 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.3E-006 Octanol/air (Koa) model: 5.97E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0003 Mackay model : 0.000664 Octanol/air (Koa) model: 4.78E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.0590 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.914 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000482 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.17 Log Koc: 1.007 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 = 0.500 (BCF = 3.162) log Kow used: 0.92 (estimated) Volatilization from Water: Henry LC: 8.37E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.002E+004 hours (417.7 days) Half-Life from Model Lake : 1.095E+005 hours (4562 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.248 3.83 1000 Water 48.2 900 1000 Soil 51.4 1.8e+003 1000 Sediment 0.1 8.1e+003 0 Persistence Time: 656 hr
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