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- Double-bond stereo
O~15~-[(2E)-3-(5,5-Dimethyl-4-oxo-4,5-dihydro-2-furanyl)-2-buten-1-yl]retinoic acid
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)OC/C=C(\C)/C2=CC(=O)C(O2)(C)C)/C)/C
InChI=1S/C30H40O4/c1-21(14-15-25-23(3)13-10-17-29(25,5)6)11-9-12-22(2)19-28(32)33-18-16-24(4)26-20-27(31)30(7,8)34-26/h9,11-12,14-16,19-20H,10,13,17-18H2,1-8H3/b12-9+,15-14+,21-11+,22-19+,24-16+
VYYQKIQWXFMNRL-HOYIZPTQSA-N
CSID:8679740, http://www.chemspider.com/Chemical-Structure.8679740.html (accessed 00:26, Apr 24, 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) = 9.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.55 (Adapted Stein & Brown method) Melting Pt (deg C): 222.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.77E-011 (Modified Grain method) Subcooled liquid VP: 4.87E-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): 9.273e-006 log Kow used: 9.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0032977 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.486E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.50 (KowWin est) Log Kaw used: -4.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.778 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0079 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8572 (months ) Biowin4 (Primary Survey Model) : 3.0675 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0894 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8685 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): 6.49E-007 Pa (4.87E-009 mm Hg) Log Koa (Koawin est ): 13.778 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.62 Octanol/air (Koa) model: 14.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 598.9087 E-12 cm3/molecule-sec Half-Life = 0.018 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.859 Min Ozone Reaction: OVERALL Ozone Rate Constant = 195.292496 E-17 cm3/molecule-sec Half-Life = 0.006 Days (at 7E11 mol/cm3) Half-Life = 8.450 Min Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.019E+004 Log Koc: 4.904 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.789E-002 L/mol-sec Kb Half-Life at pH 8: 1.227 years Kb Half-Life at pH 7: 12.274 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.385 (BCF = 24.24) log Kow used: 9.50 (estimated) Volatilization from Water: Henry LC: 1.29E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 980.5 hours (40.86 days) Half-Life from Model Lake : 1.088E+004 hours (453.2 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00108 0.106 1000 Water 1.39 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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