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- Double-bond stereo
3-(Hydroxymethyl)-5-methoxy-6-[(2E,5E)-7-methoxy-3,7-dimethyl-2,5-octadien-1-yl]-2-(methoxymethyl)phenol
C/C(=C\Cc1c(cc(c(c1O)COC)CO)OC)/C/C=C/C(C)(C)OC
InChI=1S/C21H32O5/c1-15(8-7-11-21(2,3)26-6)9-10-17-19(25-5)12-16(13-22)18(14-24-4)20(17)23/h7,9,11-12,22-23H,8,10,13-14H2,1-6H3/b11-7+,15-9+
ZDQPYKPEXKAJMI-BIUQSXLLSA-N
CSID:552497, http://www.chemspider.com/Chemical-Structure.552497.html (accessed 00:03, Jun 27, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.38 (Adapted Stein & Brown method) Melting Pt (deg C): 194.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.03E-011 (Modified Grain method) Subcooled liquid VP: 1.83E-009 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): 16.94 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1125.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.578E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -12.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1565 Biowin2 (Non-Linear Model) : 0.0027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2476 (months ) Biowin4 (Primary Survey Model) : 3.3267 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0305 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5250 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): 2.44E-007 Pa (1.83E-009 mm Hg) Log Koa (Koawin est ): 17.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.3 Octanol/air (Koa) model: 3.4E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 357.9912 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 365.5912 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 21.512 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 21.065 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 43.568748 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec [Trans-] Half-Life = 37.877 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 37.389 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 293.1 Log Koc: 2.467 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 = 1.865 (BCF = 73.21) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 2.61E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.283E+011 hours (1.784E+010 days) Half-Life from Model Lake : 4.672E+012 hours (1.947E+011 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 7.54e-006 0.336 1000 Water 8.26 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 3.74 1.3e+004 0 Persistence Time: 2.97e+003 hr
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