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- Double-bond stereo
15,16-Dimethyl-6-[(E)-2-(4-methylphenyl)vinyl]-13-(2-methyl-2-propanyl)tricyclo[9.3.1.1~4,8~]hexadeca-1(15),4(16),5,7,11,13-hexaene
c1(c4cc(cc1CCc3c(c(cc(\C=C\c2ccc(cc2)C)c3)CC4)C)C(C)(C)C)C
InChI=1S/C31H36/c1-21-7-9-24(10-8-21)11-12-25-17-26-13-15-28-19-30(31(4,5)6)20-29(23(28)3)16-14-27(18-25)22(26)2/h7-12,17-20H,13-16H2,1-6H3/b12-11+
FZXAVMFFOLYCSL-VAWYXSNFSA-N
CSID:8700933, http://www.chemspider.com/Chemical-Structure.8700933.html (accessed 01:52, Apr 25, 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) = 11.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.00 (Adapted Stein & Brown method) Melting Pt (deg C): 214.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-010 (Modified Grain method) Subcooled liquid VP: 2.17E-008 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): 1.745e-008 log Kow used: 11.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0863e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.73E-005 atm-m3/mole Group Method: 7.22E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.471E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.80 (KowWin est) Log Kaw used: -2.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.752 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7518 Biowin2 (Non-Linear Model) : 0.3829 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5601 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6250 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4550 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2498 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.5275 BioHC Half-Life (days) : 336.8648 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.89E-006 Pa (2.17E-008 mm Hg) Log Koa (Koawin est ): 14.752 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04 Octanol/air (Koa) model: 139 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.0807 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 120.6807 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.135 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.064 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.76E+008 Log Koc: 8.441 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: 11.80 (estimated) Volatilization from Water: Henry LC: 7.22E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1641 hours (68.39 days) Half-Life from Model Lake : 1.807E+004 hours (753.1 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 0.00466 1.11 1000 Water 0.741 4.32e+003 1000 Soil 40 8.64e+003 1000 Sediment 59.3 3.89e+004 0 Persistence Time: 1.08e+004 hr
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