Try beta.chemspider
- Double-bond stereo
5-{5-Hydroxy-6-[(1E)-3-hydroxy-1-octen-1-yl]-1,3a,4,5,6,6a-hexahydro-2-pentalenyl}pentanoic acid
CCCCCC(/C=C/C1C(CC2C1CC(=C2)CCCCC(=O)O)O)O
InChI=1S/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h10-12,16-20,22-23H,2-9,13-14H2,1H3,(H,24,25)/b11-10+
JANVYOZZTKSZGN-ZHACJKMWSA-N
CSID:4942877, http://www.chemspider.com/Chemical-Structure.4942877.html (accessed 08:20, Apr 23, 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) = 5.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.72 (Adapted Stein & Brown method) Melting Pt (deg C): 209.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-012 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 0.5076 log Kow used: 5.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.267 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.83E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.036E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.24 (KowWin est) Log Kaw used: -8.937 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.177 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0793 Biowin2 (Non-Linear Model) : 0.9401 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4075 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2556 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6257 Biowin6 (MITI Non-Linear Model): 0.2585 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6304 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.36E-008 Pa (1.02E-010 mm Hg) Log Koa (Koawin est ): 14.177 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 221 Octanol/air (Koa) model: 36.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 175.6168 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 183.2168 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.731 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.701 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 56.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 63.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.491 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.437 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 165.2 Log Koc: 2.218 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: 5.24 (estimated) Volatilization from Water: Henry LC: 2.83E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.873E+007 hours (1.614E+006 days) Half-Life from Model Lake : 4.225E+008 hours (1.761E+007 days) Removal In Wastewater Treatment: Total removal: 83.98 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.26 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 0.0485 0.368 1000 Water 19.6 208 1000 Soil 57.3 416 1000 Sediment 23.1 1.87e+003 0 Persistence Time: 355 hr
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