- 5 of 5 defined stereocentres
(4aR,5S,6S,8aS)-1,1,4a,6-Tetramethyl-5-[(3R)-3-methylpentyl]decahydronaphthalene
CC[C@@H](C)CC[C@H]1[C@H](CC[C@@H]2[C@@]1(CCCC2(C)C)C)C
InChI=1S/C20H38/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h15-18H,7-14H2,1-6H3/t15-,16+,17+,18+,20-/m1/s1
LEWJAHURGICVRE-AISVETHESA-N
CSID:7827634, http://www.chemspider.com/Chemical-Structure.7827634.html (accessed 06:49, Jun 7, 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) = 8.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 309.87 (Adapted Stein & Brown method) Melting Pt (deg C): 75.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000719 (Modified Grain method) Subcooled liquid VP: 0.00217 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): 0.0001636 log Kow used: 8.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3845e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.94E+000 atm-m3/mole Group Method: 8.48E+000 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.611E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.74 (KowWin est) Log Kaw used: 2.385 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.355 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2471 Biowin2 (Non-Linear Model) : 0.0122 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1594 (months ) Biowin4 (Primary Survey Model) : 3.1390 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2548 Biowin6 (MITI Non-Linear Model): 0.0680 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8794 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.8549 BioHC Half-Life (days) : 715.9341 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.289 Pa (0.00217 mm Hg) Log Koa (Koawin est ): 6.355 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E-005 Octanol/air (Koa) model: 5.56E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000374 Mackay model : 0.000829 Octanol/air (Koa) model: 4.45E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.1341 E-12 cm3/molecule-sec Half-Life = 0.426 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.107 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000602 (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 = 2.429 (BCF = 268.3) log Kow used: 8.74 (estimated) Volatilization from Water: Henry LC: 5.94 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.703 hours Half-Life from Model Lake : 158.5 hours (6.605 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.03 percent Total biodegradation: 0.68 percent Total sludge adsorption: 87.68 percent Total to Air: 6.67 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0939 10.2 1000 Water 1.4 1.44e+003 1000 Soil 29.3 2.88e+003 1000 Sediment 69.2 1.3e+004 0 Persistence Time: 4.65e+003 hr
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