Try beta.chemspider
Methyl (hexyldisulfanyl)acetate
CCCCCCSSCC(=O)OC
InChI=1S/C9H18O2S2/c1-3-4-5-6-7-12-13-8-9(10)11-2/h3-8H2,1-2H3
WKYHARGCJACVFH-UHFFFAOYSA-N
CSID:212318, http://www.chemspider.com/Chemical-Structure.212318.html (accessed 15:36, Jun 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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 292.48 (Adapted Stein & Brown method) Melting Pt (deg C): 43.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00199 (Modified Grain method) Subcooled liquid VP: 0.00291 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): 16.59 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.283 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.510E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -3.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.183 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9243 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1463 (weeks ) Biowin4 (Primary Survey Model) : 4.0250 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6917 Biowin6 (MITI Non-Linear Model): 0.7628 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6870 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): 0.388 Pa (0.00291 mm Hg) Log Koa (Koawin est ): 7.183 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.73E-006 Octanol/air (Koa) model: 3.74E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000279 Mackay model : 0.000618 Octanol/air (Koa) model: 0.000299 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 241.9921 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.530 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000449 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 466.3 Log Koc: 2.669 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.680E+000 L/mol-sec Kb Half-Life at pH 8: 4.774 days Kb Half-Life at pH 7: 47.740 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.279 (BCF = 190.3) log Kow used: 3.87 (estimated) Volatilization from Water: Henry LC: 1.19E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 74.89 hours (3.12 days) Half-Life from Model Lake : 942 hours (39.25 days) Removal In Wastewater Treatment: Total removal: 24.93 percent Total biodegradation: 0.27 percent Total sludge adsorption: 24.16 percent Total to Air: 0.50 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.112 1.06 1000 Water 23.5 360 1000 Soil 74.1 720 1000 Sediment 2.26 3.24e+003 0 Persistence Time: 465 hr
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