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1,1'-(1,3-Butadiyne-1,4-diyl)dicyclohexanol
C1CCC(CC1)(C#CC#CC2(CCCCC2)O)O
InChI=1S/C16H22O2/c17-15(9-3-1-4-10-15)13-7-8-14-16(18)11-5-2-6-12-16/h17-18H,1-6,9-12H2
KJOFBMLTQUHDCL-UHFFFAOYSA-N
CSID:72128, http://www.chemspider.com/Chemical-Structure.72128.html (accessed 09:27, May 1, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.46 (Adapted Stein & Brown method) Melting Pt (deg C): 152.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.86E-008 (Modified Grain method) Subcooled liquid VP: 5.71E-007 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): 4.958 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1278.9 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 : 3.77E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.870E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -5.812 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2624 Biowin2 (Non-Linear Model) : 0.0192 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2305 (months ) Biowin4 (Primary Survey Model) : 3.1854 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3117 Biowin6 (MITI Non-Linear Model): 0.1942 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0325 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): 7.61E-005 Pa (5.71E-007 mm Hg) Log Koa (Koawin est ): 10.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0394 Octanol/air (Koa) model: 0.0034 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.587 Mackay model : 0.759 Octanol/air (Koa) model: 0.214 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.4203 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.331 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): 0.673 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 147.6 Log Koc: 2.169 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 = 2.635 (BCF = 431.5) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 3.77E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.438E+004 hours (1016 days) Half-Life from Model Lake : 2.661E+005 hours (1.109E+004 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 0.0552 2.66 1000 Water 11.6 1.44e+003 1000 Soil 80.7 2.88e+003 1000 Sediment 7.67 1.3e+004 0 Persistence Time: 1.92e+003 hr
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