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S-Ethyl dipropylcarbamothioate
CCCN(CCC)C(=O)SCC
InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3
GUVLYNGULCJVDO-UHFFFAOYSA-N
CSID:12428, http://www.chemspider.com/Chemical-Structure.12428.html (accessed 09:50, 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) = 3.02 Log Kow (Exper. database match) = 3.21 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 287.60 (Adapted Stein & Brown method) Melting Pt (deg C): 60.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00376 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 127 @ 20 mm Hg deg C VP (exp database): 2.40E-02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 89.87 log Kow used: 3.21 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 375 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 338.53 mg/L Wat Sol (Exper. database match) = 375.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-005 atm-m3/mole Group Method: Incomplete Exper Database: 1.59E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.042E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (exp database) Log Kaw used: -3.187 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.397 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7370 Biowin2 (Non-Linear Model) : 0.7908 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7341 (weeks-months) Biowin4 (Primary Survey Model) : 3.7682 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3538 Biowin6 (MITI Non-Linear Model): 0.4219 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7273 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): 3.2 Pa (0.024 mm Hg) Log Koa (Koawin est ): 6.397 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.37E-007 Octanol/air (Koa) model: 6.12E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.39E-005 Mackay model : 7.5E-005 Octanol/air (Koa) model: 4.9E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.9492 E-12 cm3/molecule-sec Half-Life = 0.383 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.592 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.44E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 257.7 Log Koc: 2.411 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 = 1.772 (BCF = 59.12) log Kow used: 3.21 (expkow database) Volatilization from Water: Henry LC: 1.59E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 52.07 hours (2.17 days) Half-Life from Model Lake : 683.4 hours (28.48 days) Removal In Wastewater Treatment: Total removal: 8.71 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.75 percent Total to Air: 0.82 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.376 8.07 1000 Water 17.9 900 1000 Soil 81.1 1.8e+003 1000 Sediment 0.656 8.1e+003 0 Persistence Time: 1.01e+003 hr
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