3-Oxobutyl dipropylcarbamodithioate
O=C(CCSC(=S)N(CCC)CCC)C
InChI=1S/C11H21NOS2/c1-4-7-12(8-5-2)11(14)15-9-6-10(3)13/h4-9H2,1-3H3
PAZPOMSKBLQYNI-UHFFFAOYSA-N
CSID:9819204, http://www.chemspider.com/Chemical-Structure.9819204.html (accessed 04:31, Apr 20, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.16 (Adapted Stein & Brown method) Melting Pt (deg C): 100.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.16E-005 (Modified Grain method) Subcooled liquid VP: 0.00028 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): 3152 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23903 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.24E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.329E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -4.878 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7161 Biowin2 (Non-Linear Model) : 0.5129 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5832 (weeks-months) Biowin4 (Primary Survey Model) : 3.6622 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3481 Biowin6 (MITI Non-Linear Model): 0.3253 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3614 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): 0.0373 Pa (0.00028 mm Hg) Log Koa (Koawin est ): 7.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.04E-005 Octanol/air (Koa) model: 3.08E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00289 Mackay model : 0.00639 Octanol/air (Koa) model: 0.000246 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.0761 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.060 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00464 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 64.43 Log Koc: 1.809 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 = 1.011 (BCF = 10.26) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 3.24E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2844 hours (118.5 days) Half-Life from Model Lake : 3.116E+004 hours (1298 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.116 2.12 1000 Water 27 900 1000 Soil 72.8 1.8e+003 1000 Sediment 0.139 8.1e+003 0 Persistence Time: 871 hr
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