- Double-bond stereo
7-{[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy}-2H-chromen-2-one
CC(=CCC/C(=C/COc1ccc2ccc(=O)oc2c1)/C)C
InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+
RSDDHGSKLOSQFK-RVDMUPIBSA-N
CSID:1267148, http://www.chemspider.com/Chemical-Structure.1267148.html (accessed 14:59, Nov 30, 2023)
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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.62 (Adapted Stein & Brown method) Melting Pt (deg C): 134.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-007 (Modified Grain method) Subcooled liquid VP: 2.33E-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): 2.465 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2096 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.15E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.978E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -1.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.230 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4323 Biowin2 (Non-Linear Model) : 0.3593 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6713 (weeks-months) Biowin4 (Primary Survey Model) : 3.6365 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3625 Biowin6 (MITI Non-Linear Model): 0.0995 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0753 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): 0.000311 Pa (2.33E-006 mm Hg) Log Koa (Koawin est ): 6.230 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00966 Octanol/air (Koa) model: 4.17E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.259 Mackay model : 0.436 Octanol/air (Koa) model: 3.33E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 416.5459 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.488 Min Ozone Reaction: OVERALL Ozone Rate Constant = 90.860001 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.162 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.347 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2744 Log Koc: 3.438 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 = 2.642 (BCF = 438.7) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 0.000315 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.973 hours Half-Life from Model Lake : 199.1 hours (8.296 days) Removal In Wastewater Treatment: Total removal: 52.19 percent Total biodegradation: 0.42 percent Total sludge adsorption: 45.15 percent Total to Air: 6.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0139 0.203 1000 Water 10.3 900 1000 Soil 84.3 1.8e+003 1000 Sediment 5.36 8.1e+003 0 Persistence Time: 1.01e+003 hr
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