- 2 of 2 defined stereocentres
(6aR,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol
CCCCCc1cc(c2c(c1)OC([C@H]3[C@H]2C=C(CC3)C)(C)C)O
InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1
CYQFCXCEBYINGO-IAGOWNOFSA-N
CSID:15266, http://www.chemspider.com/Chemical-Structure.15266.html (accessed 11:40, Oct 2, 2023)
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) = 7.60 Log Kow (Exper. database match) = 6.97 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.23 (Adapted Stein & Brown method) Melting Pt (deg C): 160.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.63E-008 (Modified Grain method) BP (exp database): 200 @ 0.02 mm Hg deg C Subcooled liquid VP: 1.13E-006 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): 0.04284 log Kow used: 6.97 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2800 mg/L (23 deg C) Exper. Ref: NIH NTP Reports web-site Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.02054 mg/L Wat Sol (Exper. database match) = 2800.00 Exper. Ref: NIH NTP Reports web-site ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.472E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.97 (exp database) Log Kaw used: -5.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.971 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8794 Biowin2 (Non-Linear Model) : 0.9514 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4390 (weeks-months) Biowin4 (Primary Survey Model) : 3.4894 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2626 Biowin6 (MITI Non-Linear Model): 0.0974 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4656 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): 0.000151 Pa (1.13E-006 mm Hg) Log Koa (Koawin est ): 11.971 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0199 Octanol/air (Koa) model: 0.23 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.418 Mackay model : 0.614 Octanol/air (Koa) model: 0.948 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 308.6397 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.952 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): 0.516 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.118E+005 Log Koc: 5.787 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 = 4.667 (BCF = 4.644e+004) log Kow used: 6.97 (expkow database) Volatilization from Water: Henry LC: 2.44E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4257 hours (177.4 days) Half-Life from Model Lake : 4.659E+004 hours (1941 days) Removal In Wastewater Treatment: Total removal: 93.83 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.05 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 0.00569 0.362 1000 Water 2.17 900 1000 Soil 29 1.8e+003 1000 Sediment 68.8 8.1e+003 0 Persistence Time: 3.01e+003 hr
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