Try beta.chemspider
Dihexyl sulfate
CCCCCCOS(=O)(=O)OCCCCCC
InChI=1S/C12H26O4S/c1-3-5-7-9-11-15-17(13,14)16-12-10-8-6-4-2/h3-12H2,1-2H3
QUJIVWINNPEYAS-UHFFFAOYSA-N
CSID:10677505, http://www.chemspider.com/Chemical-Structure.10677505.html (accessed 21:24, Aug 8, 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) = 5.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.90 (Adapted Stein & Brown method) Melting Pt (deg C): 108.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-005 (Modified Grain method) Subcooled liquid VP: 0.000148 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): 0.8937 log Kow used: 5.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.39238 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.43E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.825E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.07 (KowWin est) Log Kaw used: -2.742 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.812 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8376 Biowin2 (Non-Linear Model) : 0.9485 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2071 (weeks ) Biowin4 (Primary Survey Model) : 4.0015 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4146 Biowin6 (MITI Non-Linear Model): 0.3034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3014 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): 0.0197 Pa (0.000148 mm Hg) Log Koa (Koawin est ): 7.812 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000152 Octanol/air (Koa) model: 1.59E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00546 Mackay model : 0.012 Octanol/air (Koa) model: 0.00127 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.7188 E-12 cm3/molecule-sec Half-Life = 0.841 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.091 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00874 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.101E+004 Log Koc: 4.042 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 = 2.205 (BCF = 160.3) log Kow used: 5.07 (estimated) Volatilization from Water: Henry LC: 4.43E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 23.24 hours Half-Life from Model Lake : 390.4 hours (16.26 days) Removal In Wastewater Treatment: Total removal: 79.94 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.89 percent Total to Air: 0.37 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.42 20.2 1000 Water 16.3 360 1000 Soil 60.6 720 1000 Sediment 21.7 3.24e+003 0 Persistence Time: 575 hr
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