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1-Methoxy-1,3-cyclohexadien-5-ynato
COC1=CC=CC#C1
InChI=1S/C7H6O/c1-8-7-5-3-2-4-6-7/h2-3,5H,1H3
WWRBXCYMNIQNBC-UHFFFAOYSA-N
CSID:5256898, http://www.chemspider.com/Chemical-Structure.5256898.html (accessed 11:44, Apr 24, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 153.57 (Adapted Stein & Brown method) Melting Pt (deg C): 16.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.38 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8340 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15999 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.22E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.334E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -1.530 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.850 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3497 Biowin2 (Non-Linear Model) : 0.1270 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9560 (weeks ) Biowin4 (Primary Survey Model) : 3.6849 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4169 Biowin6 (MITI Non-Linear Model): 0.3681 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2787 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): 536 Pa (4.02 mm Hg) Log Koa (Koawin est ): 2.850 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.6E-009 Octanol/air (Koa) model: 1.74E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.02E-007 Mackay model : 4.48E-007 Octanol/air (Koa) model: 1.39E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 437.7671 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.592 Min Ozone Reaction: OVERALL Ozone Rate Constant = 4.053000 E-17 cm3/molecule-sec Half-Life = 0.283 Days (at 7E11 mol/cm3) Half-Life = 6.786 Hrs Fraction sorbed to airborne particulates (phi): 3.25E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.18 Log Koc: 1.450 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 = 0.317 (BCF = 2.075) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 0.000722 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.887 hours Half-Life from Model Lake : 107 hours (4.457 days) Removal In Wastewater Treatment: Total removal: 25.08 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.47 percent Total to Air: 23.53 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.474 0.54 1000 Water 61.5 360 1000 Soil 37.9 720 1000 Sediment 0.135 3.24e+003 0 Persistence Time: 121 hr
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