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5-Hydroxy-2-methyl-2-(4-methyl-3-penten-1-yl)-7-propyl-2H-chromene-6-carboxylic acid
O=C(O)c1c(cc2OC(/C=C\c2c1O)(C)CC\C=C(/C)C)CCC
InChI=1S/C20H26O4/c1-5-7-14-12-16-15(18(21)17(14)19(22)23)9-11-20(4,24-16)10-6-8-13(2)3/h8-9,11-12,21H,5-7,10H2,1-4H3,(H,22,23)
OIVPAQDCMDYIIL-UHFFFAOYSA-N
CSID:9285458, http://www.chemspider.com/Chemical-Structure.9285458.html (accessed 01:14, Apr 25, 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) = 6.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.19 (Adapted Stein & Brown method) Melting Pt (deg C): 197.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.98E-010 (Modified Grain method) Subcooled liquid VP: 2.63E-008 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): 0.03402 log Kow used: 6.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011376 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Vinyl/Allyl Ethers-acid Salicylic Acid-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.29E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.086E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.98 (KowWin est) Log Kaw used: -6.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8856 Biowin2 (Non-Linear Model) : 0.9399 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2681 (weeks-months) Biowin4 (Primary Survey Model) : 3.2736 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5541 Biowin6 (MITI Non-Linear Model): 0.2868 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3481 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): 3.51E-006 Pa (2.63E-008 mm Hg) Log Koa (Koawin est ): 13.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.856 Octanol/air (Koa) model: 17.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.969 Mackay model : 0.986 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 352.3426 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.857 Min Ozone Reaction: OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec Half-Life = 0.025 Days (at 7E11 mol/cm3) Half-Life = 36.591 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.667E+004 Log Koc: 4.222 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 = 1.750 (BCF = 56.23) log Kow used: 6.98 (estimated) Volatilization from Water: Henry LC: 3.29E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.235E+005 hours (1.348E+004 days) Half-Life from Model Lake : 3.529E+006 hours (1.47E+005 days) Removal In Wastewater Treatment: Total removal: 93.84 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.06 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 0.00515 0.332 1000 Water 2.16 900 1000 Soil 29.2 1.8e+003 1000 Sediment 68.6 8.1e+003 0 Persistence Time: 3.02e+003 hr
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