- 2 of 2 defined stereocentres
(6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-2-carboxylic acid
CCCCCc1cc2c(c(c1C(=O)O)O)[C@@H]3C=C(CC[C@H]3C(O2)(C)C)C
InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)/t15-,16-/m1/s1
UCONUSSAWGCZMV-HZPDHXFCSA-N
CSID:88974, http://www.chemspider.com/Chemical-Structure.88974.html (accessed 07:01, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 7.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.67 (Adapted Stein & Brown method) Melting Pt (deg C): 207.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.89E-011 (Modified Grain method) Subcooled liquid VP: 6.84E-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): 0.007147 log Kow used: 7.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0012644 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 : 6.19E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.207E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.57 (KowWin est) Log Kaw used: -6.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0353 Biowin2 (Non-Linear Model) : 0.9916 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4296 (weeks-months) Biowin4 (Primary Survey Model) : 3.4337 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5004 Biowin6 (MITI Non-Linear Model): 0.2365 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1046 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): 9.12E-007 Pa (6.84E-009 mm Hg) Log Koa (Koawin est ): 14.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.29 Octanol/air (Koa) model: 36.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 309.1597 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.910 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): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.584E+004 Log Koc: 4.747 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 = 1.000 (BCF = 10) log Kow used: 7.57 (estimated) Volatilization from Water: Henry LC: 6.19E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.791E+005 hours (7462 days) Half-Life from Model Lake : 1.954E+006 hours (8.141E+004 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.00551 0.361 1000 Water 1.97 900 1000 Soil 28.5 1.8e+003 1000 Sediment 69.6 8.1e+003 0 Persistence Time: 3.09e+003 hr
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