- Double-bond stereo
(7E)-7-(2-Oxiranyl)-5,6,9,10-tetradehydro-10aH-cyclopenta[1,9]cyclonona[1,2-b]oxirene
C1C(O1)/C/2=C/C#CC3C4(O3)C=CC=C4C#C2
InChI=1S/C14H8O2/c1-3-10(12-9-15-12)6-7-11-4-2-8-14(11)13(5-1)16-14/h2-4,8,12-13H,9H2/b10-3+
UHODKFMUYXVQJH-XCVCLJGOSA-N
CSID:4445203, http://www.chemspider.com/Chemical-Structure.4445203.html (accessed 13:14, Mar 28, 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) = 1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 316.44 (Adapted Stein & Brown method) Melting Pt (deg C): 126.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000149 (Modified Grain method) Subcooled liquid VP: 0.00155 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): 1429 log Kow used: 1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 679.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diepoxides Vinyl/Allyl Ethers Propargyl Ethers Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.857E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.69 (KowWin est) Log Kaw used: -6.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.911 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2302 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5096 (weeks-months) Biowin4 (Primary Survey Model) : 3.3744 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2326 Biowin6 (MITI Non-Linear Model): 0.0388 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3479 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): 0.207 Pa (0.00155 mm Hg) Log Koa (Koawin est ): 7.911 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E-005 Octanol/air (Koa) model: 2E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000524 Mackay model : 0.00116 Octanol/air (Koa) model: 0.0016 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 437.5781 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.599 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.953500 E-17 cm3/molecule-sec Half-Life = 0.587 Days (at 7E11 mol/cm3) Half-Life = 14.079 Hrs Fraction sorbed to airborne particulates (phi): 0.000842 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 193.6 Log Koc: 2.287 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 7.296E+004 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 1.694E+004 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 1.583 minutes [cis-isomer] Ka Half-Life at pH 7: 6.818 minutes [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.602 (BCF = 3.996) log Kow used: 1.69 (estimated) Volatilization from Water: Henry LC: 1.47E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.747E+004 hours (2395 days) Half-Life from Model Lake : 6.271E+005 hours (2.613E+004 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 0.0302 0.563 1000 Water 35.5 900 1000 Soil 64.4 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 799 hr
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