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3,8-Dimethyl-4,6-decadiyne-3,8-diol
CCC(C)(C#CC#CC(C)(CC)O)O
InChI=1S/C12H18O2/c1-5-11(3,13)9-7-8-10-12(4,14)6-2/h13-14H,5-6H2,1-4H3
GLWDRGVPXZBLDS-UHFFFAOYSA-N
CSID:122392, http://www.chemspider.com/Chemical-Structure.122392.html (accessed 16:18, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 298.04 (Adapted Stein & Brown method) Melting Pt (deg C): 106.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-005 (Modified Grain method) Subcooled liquid VP: 8.38E-005 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): 286.3 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8972.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.25E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.196E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -5.593 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.183 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2872 Biowin2 (Non-Linear Model) : 0.0393 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3456 (weeks-months) Biowin4 (Primary Survey Model) : 3.2606 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3699 Biowin6 (MITI Non-Linear Model): 0.2062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0987 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): 0.0112 Pa (8.38E-005 mm Hg) Log Koa (Koawin est ): 8.183 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000268 Octanol/air (Koa) model: 3.74E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0096 Mackay model : 0.021 Octanol/air (Koa) model: 0.00298 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.9466 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.626 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.006000 E-17 cm3/molecule-sec Half-Life = 191.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0153 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 1.296 (BCF = 19.75) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 6.25E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.306E+004 hours (544.1 days) Half-Life from Model Lake : 1.426E+005 hours (5941 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.12 3.25 1000 Water 20.7 900 1000 Soil 79 1.8e+003 1000 Sediment 0.2 8.1e+003 0 Persistence Time: 1.07e+003 hr
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