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2-Chloro-2-propen-1-yl diethylcarbamodithioate
CCN(CC)C(=S)SCC(=C)Cl
InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3
XJCLWVXTCRQIDI-UHFFFAOYSA-N
CSID:6946, http://www.chemspider.com/Chemical-Structure.6946.html (accessed 10:54, May 11, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 283.03 (Adapted Stein & Brown method) Melting Pt (deg C): 59.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00231 (Modified Grain method) BP (exp database): 129 @ 1 mm Hg deg C VP (exp database): 2.20E-03 mm Hg at 20 deg C Subcooled liquid VP: 0.00478 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 677.4 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 100 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6030.1 mg/L Wat Sol (Exper. database match) = 100.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-004 atm-m3/mole Group Method: Incomplete Exper Database: 6.48E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.004E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -3.577 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.727 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6092 Biowin2 (Non-Linear Model) : 0.2665 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4848 (weeks-months) Biowin4 (Primary Survey Model) : 3.6179 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1655 Biowin6 (MITI Non-Linear Model): 0.0589 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5932 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): 0.637 Pa (0.00478 mm Hg) Log Koa (Koawin est ): 6.727 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.71E-006 Octanol/air (Koa) model: 1.31E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00017 Mackay model : 0.000376 Octanol/air (Koa) model: 0.000105 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.4862 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.240 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.162662 E-17 cm3/molecule-sec Half-Life = 7.045 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.000273 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 181.6 Log Koc: 2.259 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 = 1.729 (BCF = 53.57) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 6.48E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 136.7 hours (5.695 days) Half-Life from Model Lake : 1617 hours (67.36 days) Removal In Wastewater Treatment: Total removal: 7.52 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.04 percent Total to Air: 0.34 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.117 2.45 1000 Water 18.7 900 1000 Soil 80.6 1.8e+003 1000 Sediment 0.597 8.1e+003 0 Persistence Time: 1.01e+003 hr
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