- Charge
7-[6-(3-Hydroxy-1,5-octadien-1-yl)-2,3-dioxabicyclo[2.2.1]hept-5-yl]-5-heptenoate
CCC=CC[C@H](C=C[C@@H]1[C@@H]2C[C@@H]([C@H]1CC=CCCCC(=O)[O-])OO2)O
InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h3-4,6-7,12-13,15-19,21H,2,5,8-11,14H2,1H3,(H,22,23)/p-1
PVTQTOGPOPGQGE-UHFFFAOYSA-M
CSID:21234013, http://www.chemspider.com/Chemical-Structure.21234013.html (accessed 15:21, Mar 29, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.44 (Adapted Stein & Brown method) Melting Pt (deg C): 193.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-011 (Modified Grain method) Subcooled liquid VP: 9.72E-010 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): 1.524 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.74376 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.70E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.962E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -9.402 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.682 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9206 Biowin2 (Non-Linear Model) : 0.8371 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2476 (weeks ) Biowin4 (Primary Survey Model) : 4.1262 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3647 Biowin6 (MITI Non-Linear Model): 0.0445 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3451 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): 1.3E-007 Pa (9.72E-010 mm Hg) Log Koa (Koawin est ): 14.682 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.1 Octanol/air (Koa) model: 118 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.2061 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 215.0061 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.668 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.597 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 39.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.458 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6220 Log Koc: 3.794 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 = 0.750 (BCF = 5.623) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 9.7E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.13E+008 hours (4.708E+006 days) Half-Life from Model Lake : 1.233E+009 hours (5.136E+007 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 0.0274 0.461 1000 Water 14.3 360 1000 Soil 56.2 720 1000 Sediment 29.4 3.24e+003 0 Persistence Time: 693 hr
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