1-Hydroxy-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-2-carboxylic acid
O=C(O)c2c(cc1OC(C3CC/C(=C\C3c1c2O)C)(C)C)CCC
InChI=1S/C20H26O4/c1-5-6-12-10-15-17(18(21)16(12)19(22)23)13-9-11(2)7-8-14(13)20(3,4)24-15/h9-10,13-14,21H,5-8H2,1-4H3,(H,22,23)
IQSYWEWTWDEVNO-UHFFFAOYSA-N
CSID:8534738, http://www.chemspider.com/Chemical-Structure.8534738.html (accessed 02:45, Apr 19, 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) = 6.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.46 (Adapted Stein & Brown method) Melting Pt (deg C): 196.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.54E-010 (Modified Grain method) Subcooled liquid VP: 2.93E-008 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): 0.07274 log Kow used: 6.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01382 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Salicylic Acid-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.51E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.714E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.59 (KowWin est) Log Kaw used: -6.843 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9402 Biowin2 (Non-Linear Model) : 0.9653 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1933 (months ) Biowin4 (Primary Survey Model) : 3.2051 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4851 Biowin6 (MITI Non-Linear Model): 0.2277 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1612 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): 3.91E-006 Pa (2.93E-008 mm Hg) Log Koa (Koawin est ): 13.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.768 Octanol/air (Koa) model: 6.65 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.965 Mackay model : 0.984 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 306.3336 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.140 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.641E+004 Log Koc: 4.215 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 = 1.750 (BCF = 56.23) log Kow used: 6.59 (estimated) Volatilization from Water: Henry LC: 3.51E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.032E+005 hours (1.263E+004 days) Half-Life from Model Lake : 3.308E+006 hours (1.378E+005 days) Removal In Wastewater Treatment: Total removal: 93.55 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.77 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 0.00385 0.363 1000 Water 1.85 1.44e+003 1000 Soil 32.1 2.88e+003 1000 Sediment 66 1.3e+004 0 Persistence Time: 4.4e+003 hr
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