- Double-bond stereo
6-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-7-hydroxy-2H-chromen-2-one
CC(=CCC/C(=C/Cc1cc2ccc(=O)oc2cc1O)/C)C
InChI=1S/C19H22O3/c1-13(2)5-4-6-14(3)7-8-15-11-16-9-10-19(21)22-18(16)12-17(15)20/h5,7,9-12,20H,4,6,8H2,1-3H3/b14-7+
INBMTJJPUABOQJ-VGOFMYFVSA-N
CSID:4444768, http://www.chemspider.com/Chemical-Structure.4444768.html (accessed 08:05, Apr 19, 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.82 (Adapted Stein & Brown method) Melting Pt (deg C): 174.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-009 (Modified Grain method) Subcooled liquid VP: 8.24E-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): 0.6698 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3095 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.372E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -6.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.027 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9502 Biowin2 (Non-Linear Model) : 0.9871 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6615 (weeks-months) Biowin4 (Primary Survey Model) : 3.6174 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3180 Biowin6 (MITI Non-Linear Model): 0.1185 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2952 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): 1.1E-005 Pa (8.24E-008 mm Hg) Log Koa (Koawin est ): 12.027 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.273 Octanol/air (Koa) model: 0.261 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.908 Mackay model : 0.956 Octanol/air (Koa) model: 0.954 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.2292 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.562 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.099998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.731 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.451E+004 Log Koc: 4.872 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 = 3.675 (BCF = 4735) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 1.1E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.194E+004 hours (3831 days) Half-Life from Model Lake : 1.003E+006 hours (4.18E+004 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 0.0055 0.244 1000 Water 5.88 900 1000 Soil 41.8 1.8e+003 1000 Sediment 52.3 8.1e+003 0 Persistence Time: 2.1e+003 hr
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