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- Double-bond stereo
(2E)-2-[(2E)-2-Buten-1-ylidene]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
CC12CCC(O1)C(C)(C)/C2=C\C=C\C
InChI=1S/C13H20O/c1-5-6-7-10-12(2,3)11-8-9-13(10,4)14-11/h5-7,11H,8-9H2,1-4H3/b6-5+,10-7+
RRUCICKXWFEVIP-WEYXYWBQSA-N
Date of deprecation: 13:33, Feb 22, 2024 Reason for deprecation: Deprecate record: Testing Bad record 2
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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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 239.59 (Adapted Stein & Brown method) Melting Pt (deg C): 41.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0512 (Modified Grain method) Subcooled liquid VP: 0.0717 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): 11.62 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 52.41 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 : 3.54E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.115E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -1.839 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.069 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0492 Biowin2 (Non-Linear Model) : 0.0085 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6396 (weeks-months) Biowin4 (Primary Survey Model) : 3.5227 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3489 Biowin6 (MITI Non-Linear Model): 0.1384 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1468 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): 9.56 Pa (0.0717 mm Hg) Log Koa (Koawin est ): 6.069 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.14E-007 Octanol/air (Koa) model: 2.88E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.13E-005 Mackay model : 2.51E-005 Octanol/air (Koa) model: 2.3E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.7576 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.636 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Fraction sorbed to airborne particulates (phi): 1.82E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 657.7 Log Koc: 2.818 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 = 2.559 (BCF = 362.4) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 0.000354 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.709 hours Half-Life from Model Lake : 156.7 hours (6.531 days) Removal In Wastewater Treatment: Total removal: 47.73 percent Total biodegradation: 0.38 percent Total sludge adsorption: 39.22 percent Total to Air: 8.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0723 1.02 1000 Water 10.4 900 1000 Soil 85.4 1.8e+003 1000 Sediment 4.18 8.1e+003 0 Persistence Time: 987 hr
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