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- Double-bond stereo
2-[(1E,12E)-1,12-Henicosadien-1-yl]furan
o1c(/C=C/CCCCCCCCC/C=C/CCCCCCCC)ccc1
InChI=1S/C25H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-23-21-24-26-25/h9-10,20-24H,2-8,11-19H2,1H3/b10-9+,22-20+
BAYGQECOINCQJZ-DSEKYFARSA-N
CSID:8793783, http://www.chemspider.com/Chemical-Structure.8793783.html (accessed 20:03, Apr 26, 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) = 11.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.17 (Adapted Stein & Brown method) Melting Pt (deg C): 136.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-007 (Modified Grain method) Subcooled liquid VP: 3.17E-006 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): 1.225e-006 log Kow used: 11.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7827e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.23E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.129E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.30 (KowWin est) Log Kaw used: 1.406 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.894 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6852 Biowin2 (Non-Linear Model) : 0.4403 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7050 (weeks-months) Biowin4 (Primary Survey Model) : 3.5994 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4857 Biowin6 (MITI Non-Linear Model): 0.3867 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2742 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): 0.000423 Pa (3.17E-006 mm Hg) Log Koa (Koawin est ): 9.894 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0071 Octanol/air (Koa) model: 0.00192 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.204 Mackay model : 0.362 Octanol/air (Koa) model: 0.133 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.5955 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 187.7955 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.744 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.683 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 19.825001 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 33.650002 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.387 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.817 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.283 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.158E+007 Log Koc: 7.499 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 = 0.500 (BCF = 3.162) log Kow used: 11.30 (estimated) Volatilization from Water: Henry LC: 0.623 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.934 hours Half-Life from Model Lake : 179.9 hours (7.495 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0109 0.718 1000 Water 1.9 900 1000 Soil 28.1 1.8e+003 1000 Sediment 70 8.1e+003 0 Persistence Time: 3.1e+003 hr
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