S-(2,3,3-Trichloro-2-propen-1-yl) diisopropylcarbamothioate
CC(C)N(C(C)C)C(=O)SCC(=C(Cl)Cl)Cl
InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3
MWBPRDONLNQCFV-UHFFFAOYSA-N
CSID:5342, http://www.chemspider.com/Chemical-Structure.5342.html (accessed 08:00, May 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.57 Log Kow (Exper. database match) = 4.60 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.74 (Adapted Stein & Brown method) Melting Pt (deg C): 95.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000181 (Modified Grain method) MP (exp database): 29 deg C BP (exp database): 117 @ 0.4 mm Hg deg C VP (exp database): 1.20E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.000131 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.36 log Kow used: 4.60 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 4 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.392 mg/L Wat Sol (Exper. database match) = 4.00 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.66E-006 atm-m3/mole Group Method: Incomplete Exper Database: 1.93E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.335E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (exp database) Log Kaw used: -3.103 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.703 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3479 Biowin2 (Non-Linear Model) : 0.0028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9597 (months ) Biowin4 (Primary Survey Model) : 3.3000 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2847 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1681 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): 0.0175 Pa (0.000131 mm Hg) Log Koa (Koawin est ): 7.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000172 Octanol/air (Koa) model: 1.24E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00617 Mackay model : 0.0136 Octanol/air (Koa) model: 0.00099 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.3252 E-12 cm3/molecule-sec Half-Life = 0.321 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.851 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003326 E-17 cm3/molecule-sec Half-Life = 344.528 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1641 Log Koc: 3.215 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 = 2.842 (BCF = 695) log Kow used: 4.60 (expkow database) Volatilization from Water: Henry LC: 1.93E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 54.73 hours (2.28 days) Half-Life from Model Lake : 743.4 hours (30.98 days) Removal In Wastewater Treatment: Total removal: 61.40 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.46 percent Total to Air: 0.38 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.201 7.7 1000 Water 10.6 1.44e+003 1000 Soil 76.1 2.88e+003 1000 Sediment 13.1 1.3e+004 0 Persistence Time: 1.82e+003 hr
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