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Ethyl ethylcarbamodithioate
S=C(SCC)NCC
InChI=1S/C5H11NS2/c1-3-6-5(7)8-4-2/h3-4H2,1-2H3,(H,6,7)
BYYRORLJHHLQQU-UHFFFAOYSA-N
CSID:9346160, http://www.chemspider.com/Chemical-Structure.9346160.html (accessed 12:45, Apr 25, 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) = 1.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 227.16 (Adapted Stein & Brown method) Melting Pt (deg C): 28.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0786 (Modified Grain method) Subcooled liquid VP: 0.0851 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): 3.315e+004 log Kow used: 1.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5342e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.37E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.657E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (KowWin est) Log Kaw used: -2.417 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.027 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7560 Biowin2 (Non-Linear Model) : 0.8697 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8226 (weeks ) Biowin4 (Primary Survey Model) : 3.8260 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3242 Biowin6 (MITI Non-Linear Model): 0.3854 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7289 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): 11.3 Pa (0.0851 mm Hg) Log Koa (Koawin est ): 4.027 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.64E-007 Octanol/air (Koa) model: 2.61E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.55E-006 Mackay model : 2.12E-005 Octanol/air (Koa) model: 2.09E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.0060 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.584 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.54E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.54 Log Koc: 1.424 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 = 0.536 (BCF = 3.435) log Kow used: 1.61 (estimated) Volatilization from Water: Henry LC: 9.37E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.881 hours Half-Life from Model Lake : 199.3 hours (8.305 days) Removal In Wastewater Treatment: Total removal: 6.54 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 percent Total to Air: 4.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.791 3.17 1000 Water 38.5 360 1000 Soil 60.7 720 1000 Sediment 0.0974 3.24e+003 0 Persistence Time: 284 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 227.16 (Adapted Stein & Brown method) Melting Pt (deg C): 28.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0786 (Modified Grain method) Subcooled liquid VP: 0.0851 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): 3.315e+004 log Kow used: 1.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5342e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.37E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.657E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (KowWin est) Log Kaw used: -2.417 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.027 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7560 Biowin2 (Non-Linear Model) : 0.8697 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8226 (weeks ) Biowin4 (Primary Survey Model) : 3.8260 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3242 Biowin6 (MITI Non-Linear Model): 0.3854 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7289 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): 11.3 Pa (0.0851 mm Hg) Log Koa (Koawin est ): 4.027 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.64E-007 Octanol/air (Koa) model: 2.61E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.55E-006 Mackay model : 2.12E-005 Octanol/air (Koa) model: 2.09E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.0060 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.584 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.54E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.54 Log Koc: 1.424 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 = 0.536 (BCF = 3.435) log Kow used: 1.61 (estimated) Volatilization from Water: Henry LC: 9.37E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.881 hours Half-Life from Model Lake : 199.3 hours (8.305 days) Removal In Wastewater Treatment: Total removal: 6.54 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 percent Total to Air: 4.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.791 3.17 1000 Water 38.5 360 1000 Soil 60.7 720 1000 Sediment 0.0974 3.24e+003 0 Persistence Time: 284 hr
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