Try beta.chemspider
11-Methyldodecyl 3-sulfanylpropanoate
CC(C)CCCCCCCCCCOC(=O)CCS
InChI=1S/C16H32O2S/c1-15(2)11-9-7-5-3-4-6-8-10-13-18-16(17)12-14-19/h15,19H,3-14H2,1-2H3
YJMDPBAUFKBWSK-UHFFFAOYSA-N
CSID:152116, http://www.chemspider.com/Chemical-Structure.152116.html (accessed 20:37, Apr 29, 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) = 6.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.40 (Adapted Stein & Brown method) Melting Pt (deg C): 74.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.12E-005 (Modified Grain method) Subcooled liquid VP: 0.000152 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): 0.03133 log Kow used: 6.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01917 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-004 atm-m3/mole Group Method: 8.29E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.203E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.63 (KowWin est) Log Kaw used: -1.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.626 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7844 Biowin2 (Non-Linear Model) : 0.9522 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7019 (weeks-months) Biowin4 (Primary Survey Model) : 3.6605 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7408 Biowin6 (MITI Non-Linear Model): 0.8502 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9948 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): 0.0203 Pa (0.000152 mm Hg) Log Koa (Koawin est ): 8.626 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000148 Octanol/air (Koa) model: 0.000104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00532 Mackay model : 0.0117 Octanol/air (Koa) model: 0.00823 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.0932 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.172 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00851 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.539E+004 Log Koc: 4.187 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.856E-002 L/mol-sec Kb Half-Life at pH 8: 208.057 days Kb Half-Life at pH 7: 5.696 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.903 (BCF = 800.3) log Kow used: 6.63 (estimated) Volatilization from Water: Henry LC: 8.29E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 13.73 hours Half-Life from Model Lake : 292.2 hours (12.17 days) Removal In Wastewater Treatment: Total removal: 93.59 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.80 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 0.0716 4.34 1000 Water 2.46 900 1000 Soil 30.6 1.8e+003 1000 Sediment 66.9 8.1e+003 0 Persistence Time: 2.83e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight