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- Double-bond stereo
4-(Hydroxymethyl)-5-[(2Z,6E)-3-(hydroxymethyl)-9-(3-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-7-methyl-2,6-nonadien-1-yl]-2(5H)-furanone
CC1=C(C(CCC1O)(C)C)CC/C(=C/CC/C(=C/CC2C(=CC(=O)O2)CO)/CO)/C
InChI=1S/C25H38O5/c1-17(8-10-21-18(2)22(28)12-13-25(21,3)4)6-5-7-19(15-26)9-11-23-20(16-27)14-24(29)30-23/h6,9,14,22-23,26-28H,5,7-8,10-13,15-16H2,1-4H3/b17-6+,19-9-
BKHHGIGVYWPIJC-GPKGBNBSSA-N
CSID:8223208, http://www.chemspider.com/Chemical-Structure.8223208.html (accessed 10:01, Apr 26, 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) = 5.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.61 (Adapted Stein & Brown method) Melting Pt (deg C): 253.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.77E-017 (Modified Grain method) Subcooled liquid VP: 2.12E-014 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): 0.1099 log Kow used: 5.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.8483 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.21E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.393E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.07 (KowWin est) Log Kaw used: -7.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.665 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0147 Biowin2 (Non-Linear Model) : 0.9413 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6822 (weeks-months) Biowin4 (Primary Survey Model) : 3.7077 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7921 Biowin6 (MITI Non-Linear Model): 0.4215 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5539 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): 2.83E-012 Pa (2.12E-014 mm Hg) Log Koa (Koawin est ): 12.665 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06E+006 Octanol/air (Koa) model: 1.14 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 341.1449 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.574 Min Ozone Reaction: OVERALL Ozone Rate Constant = 141.453125 E-17 cm3/molecule-sec Half-Life = 0.008 Days (at 7E11 mol/cm3) Half-Life = 11.666 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6485 Log Koc: 3.812 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 = 3.204 (BCF = 1598) log Kow used: 5.07 (estimated) Volatilization from Water: Henry LC: 6.21E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.929E+006 hours (8.037E+004 days) Half-Life from Model Lake : 2.104E+007 hours (8.768E+005 days) Removal In Wastewater Treatment: Total removal: 79.80 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.11 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 0.00502 0.155 1000 Water 11.1 900 1000 Soil 59.4 1.8e+003 1000 Sediment 29.5 8.1e+003 0 Persistence Time: 1.47e+003 hr
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