- 4 of 4 defined stereocentres
(6aR,9S,10S,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromene-1,9,10-triol
CCCCCc1cc(c2c(c1)OC([C@H]3[C@H]2[C@@H]([C@@](CC3)(C)O)O)(C)C)O
InChI=1S/C21H32O4/c1-5-6-7-8-13-11-15(22)18-16(12-13)25-20(2,3)14-9-10-21(4,24)19(23)17(14)18/h11-12,14,17,19,22-24H,5-10H2,1-4H3/t14-,17-,19+,21+/m1/s1
TZGCTXUTNDNTTE-DYZHCLJRSA-N
CSID:166692, http://www.chemspider.com/Chemical-Structure.166692.html (accessed 20:07, Mar 28, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.84 (Adapted Stein & Brown method) Melting Pt (deg C): 197.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.46E-012 (Modified Grain method) Subcooled liquid VP: 6.21E-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): 1.174 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.241 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.15E-013 atm-m3/mole Group Method: 1.73E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.695E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -10.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.940 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8380 Biowin2 (Non-Linear Model) : 0.8683 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3117 (weeks-months) Biowin4 (Primary Survey Model) : 3.4163 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3964 Biowin6 (MITI Non-Linear Model): 0.1231 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5541 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): 8.28E-008 Pa (6.21E-010 mm Hg) Log Koa (Koawin est ): 15.940 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 36.2 Octanol/air (Koa) model: 2.14E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 257.9025 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.861 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 1403 Log Koc: 3.147 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 = 3.187 (BCF = 1540) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 3.15E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.47E+009 hours (1.446E+008 days) Half-Life from Model Lake : 3.785E+010 hours (1.577E+009 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 0.00316 0.995 1000 Water 8.22 900 1000 Soil 70.8 1.8e+003 1000 Sediment 21 8.1e+003 0 Persistence Time: 2.16e+003 hr
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