Try beta.chemspider
Ethyl [(3,7-dimethyloctyl)sulfanyl]acetate
O=C(OCC)CSCCC(CCCC(C)C)C
InChI=1S/C14H28O2S/c1-5-16-14(15)11-17-10-9-13(4)8-6-7-12(2)3/h12-13H,5-11H2,1-4H3
ROMMDJMQGOBPMP-UHFFFAOYSA-N
CSID:8508310, http://www.chemspider.com/Chemical-Structure.8508310.html (accessed 09:05, May 16, 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) = 5.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 306.14 (Adapted Stein & Brown method) Melting Pt (deg C): 32.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00122 (Modified Grain method) Subcooled liquid VP: 0.00141 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): 0.7156 log Kow used: 5.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0969 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.18E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.842E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.22 (KowWin est) Log Kaw used: -2.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7977 Biowin2 (Non-Linear Model) : 0.9674 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7638 (weeks ) Biowin4 (Primary Survey Model) : 3.7009 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5273 Biowin6 (MITI Non-Linear Model): 0.5837 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5399 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.188 Pa (0.00141 mm Hg) Log Koa (Koawin est ): 8.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E-005 Octanol/air (Koa) model: 3.13E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000576 Mackay model : 0.00127 Octanol/air (Koa) model: 0.0025 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.0561 E-12 cm3/molecule-sec Half-Life = 0.410 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.926 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000926 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3972 Log Koc: 3.599 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.587E+000 L/mol-sec Kb Half-Life at pH 8: 5.055 days Kb Half-Life at pH 7: 50.545 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.322 (BCF = 2100) log Kow used: 5.22 (estimated) Volatilization from Water: Henry LC: 3.18E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 31.36 hours (1.307 days) Half-Life from Model Lake : 477.4 hours (19.89 days) Removal In Wastewater Treatment: Total removal: 83.62 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.71 percent Total to Air: 0.20 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.721 9.85 1000 Water 15.2 360 1000 Soil 56.6 720 1000 Sediment 27.6 3.24e+003 0 Persistence Time: 613 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight