- 3 of 3 defined stereocentres
(1S,4aR,8aR)-1-Isopropyl-7-methyl-4-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene
CC1=C[C@@H]2[C@@H](CC1)C(=C)CC[C@H]2C(C)C
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m0/s1
WRHGORWNJGOVQY-KKUMJFAQSA-N
CSID:4937651, http://www.chemspider.com/Chemical-Structure.4937651.html (accessed 09:09, Mar 27, 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) = 6.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 253.93 (Adapted Stein & Brown method) Melting Pt (deg C): 24.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0361 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.05378 log Kow used: 6.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.3852 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.90E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.805E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.27 (KowWin est) Log Kaw used: 1.450 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.820 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6503 Biowin2 (Non-Linear Model) : 0.5267 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7476 (weeks-months) Biowin4 (Primary Survey Model) : 3.5529 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1895 Biowin6 (MITI Non-Linear Model): 0.0588 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1508 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.4886 BioHC Half-Life (days) : 30.8036 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.75 Pa (0.0356 mm Hg) Log Koa (Koawin est ): 4.820 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.32E-007 Octanol/air (Koa) model: 1.62E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.28E-005 Mackay model : 5.06E-005 Octanol/air (Koa) model: 1.3E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.7606 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.824 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.336 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 3.67E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.48E+004 Log Koc: 4.395 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 = 4.125 (BCF = 1.333e+004) log Kow used: 6.27 (estimated) Volatilization from Water: Henry LC: 0.69 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.46 hours Half-Life from Model Lake : 135.8 hours (5.658 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.09 percent Total biodegradation: 0.25 percent Total sludge adsorption: 63.40 percent Total to Air: 35.44 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.016 0.452 1000 Water 3.25 900 1000 Soil 30.4 1.8e+003 1000 Sediment 66.3 8.1e+003 0 Persistence Time: 2.03e+003 hr
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