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- Double-bond stereo
7-{[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy}-8-methyl-4-propyl-2H-chromen-2-one
CCCc1cc(=O)oc2c1ccc(c2C)OC/C=C(\C)/CCC=C(C)C
InChI=1S/C23H30O3/c1-6-8-19-15-22(24)26-23-18(5)21(12-11-20(19)23)25-14-13-17(4)10-7-9-16(2)3/h9,11-13,15H,6-8,10,14H2,1-5H3/b17-13+
GSGMBSWSFGZVTA-GHRIWEEISA-N
CSID:1534842, http://www.chemspider.com/Chemical-Structure.1534842.html (accessed 10:26, May 11, 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) = 7.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.45 (Adapted Stein & Brown method) Melting Pt (deg C): 176.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-009 (Modified Grain method) Subcooled liquid VP: 1.35E-007 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): 0.001339 log Kow used: 7.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0018278 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 : 1.73E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.261E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.77 (KowWin est) Log Kaw used: -3.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.920 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9395 Biowin2 (Non-Linear Model) : 0.9925 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4230 (weeks-months) Biowin4 (Primary Survey Model) : 3.5738 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5217 Biowin6 (MITI Non-Linear Model): 0.2533 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2144 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): 1.8E-005 Pa (1.35E-007 mm Hg) Log Koa (Koawin est ): 10.920 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.167 Octanol/air (Koa) model: 0.0204 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.858 Mackay model : 0.93 Octanol/air (Koa) model: 0.62 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 240.7789 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.533 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 99.650002 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 16.560 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.894 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.88E+005 Log Koc: 5.274 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 = 3.751 (BCF = 5640) log Kow used: 7.77 (estimated) Volatilization from Water: Henry LC: 1.73E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 65.64 hours (2.735 days) Half-Life from Model Lake : 873.9 hours (36.41 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00338 0.219 1000 Water 1.94 900 1000 Soil 28.3 1.8e+003 1000 Sediment 69.8 8.1e+003 0 Persistence Time: 3.09e+003 hr
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