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- Double-bond stereo
1-[(3E)-6-(2,2-Dimethyl-6-methylenecyclohexyl)-4-methyl-3-hexen-1-yl]-2,5,5,8a-tetramethyldecahydro-2-naphthalenol
C/C(=C\CCC1C2(CCCC(C2CCC1(C)O)(C)C)C)/CCC3C(=C)CCCC3(C)C
InChI=1S/C30H52O/c1-22(15-16-24-23(2)13-10-18-27(24,3)4)12-9-14-26-29(7)20-11-19-28(5,6)25(29)17-21-30(26,8)31/h12,24-26,31H,2,9-11,13-21H2,1,3-8H3/b22-12+
BIADSXOKHZFLSN-WSDLNYQXSA-N
CSID:4518021, http://www.chemspider.com/Chemical-Structure.4518021.html (accessed 15:22, Jun 16, 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) = 11.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.68 (Adapted Stein & Brown method) Melting Pt (deg C): 186.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.35E-011 (Modified Grain method) Subcooled liquid VP: 3.58E-009 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): 6.895e-007 log Kow used: 11.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.3615e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.80E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.014E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.68 (KowWin est) Log Kaw used: -1.496 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.176 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1923 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4032 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6154 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1213 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0162 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): 4.77E-007 Pa (3.58E-009 mm Hg) Log Koa (Koawin est ): 13.176 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.28 Octanol/air (Koa) model: 3.68 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.7438 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.726 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.07E+006 Log Koc: 6.705 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 = 0.500 (BCF = 3.162) log Kow used: 11.68 (estimated) Volatilization from Water: Henry LC: 0.00078 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.667 hours Half-Life from Model Lake : 213.6 hours (8.901 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00191 0.436 1000 Water 0.747 4.32e+003 1000 Soil 39.5 8.64e+003 1000 Sediment 59.8 3.89e+004 0 Persistence Time: 1.07e+004 hr
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