- 3 of 3 defined stereocentres
(4aS,5S,8aS)-1,1,4a-Trimethyl-6-methylene-5-(3-methylene-4-penten-1-yl)decahydronaphthalene
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CCC(=C)C=C)(C)C
InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,17-18H,1-3,8-14H2,4-6H3/t17-,18-,20+/m0/s1
KYLKKZSVPLUGCC-CMKODMSKSA-N
CSID:9498211, http://www.chemspider.com/Chemical-Structure.9498211.html (accessed 23:37, 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) = 8.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.97 (Adapted Stein & Brown method) Melting Pt (deg C): 84.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000503 (Modified Grain method) Subcooled liquid VP: 0.00185 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): 0.0002378 log Kow used: 8.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0017796 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E+000 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.584E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.59 (KowWin est) Log Kaw used: 1.776 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.814 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2500 Biowin2 (Non-Linear Model) : 0.0133 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1728 (months ) Biowin4 (Primary Survey Model) : 3.1477 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3037 Biowin6 (MITI Non-Linear Model): 0.0757 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0549 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.7144 BioHC Half-Life (days) : 518.1414 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.247 Pa (0.00185 mm Hg) Log Koa (Koawin est ): 6.814 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E-005 Octanol/air (Koa) model: 1.6E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000439 Mackay model : 0.000972 Octanol/air (Koa) model: 0.000128 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.8098 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.743 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.600000 E-17 cm3/molecule-sec Half-Life = 0.441 Days (at 7E11 mol/cm3) Half-Life = 10.578 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000706 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.745E+005 Log Koc: 5.573 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 = 2.634 (BCF = 430.4) log Kow used: 8.59 (estimated) Volatilization from Water: Henry LC: 1.46 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.685 hours Half-Life from Model Lake : 156.8 hours (6.533 days) Removal In Wastewater Treatment: Total removal: 94.42 percent Total biodegradation: 0.74 percent Total sludge adsorption: 91.08 percent Total to Air: 2.60 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0133 1.3 1000 Water 1.4 1.44e+003 1000 Soil 29.5 2.88e+003 1000 Sediment 69 1.3e+004 0 Persistence Time: 4.66e+003 hr
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