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- Double-bond stereo
- 3 of 4 defined stereocentres
{(1S,4aR,5S)-1,4a-Dimethyl-6-methylene-5-[(2Z)-3-methyl-2,4-pentadien-1-yl]decahydro-1-naphthalenyl}methanol
OC[C@]1(CCC[C@@]2([C@H](C(=C)\CCC12)C/C=C(\C=C)C)C)C
InChI=1S/C20H32O/c1-6-15(2)8-10-17-16(3)9-11-18-19(4,14-21)12-7-13-20(17,18)5/h6,8,17-18,21H,1,3,7,9-14H2,2,4-5H3/b15-8-/t17-,18?,19+,20+/m0/s1
KDNYVXLYMQKQHH-RCRZPSPJSA-N
CSID:8141343, http://www.chemspider.com/Chemical-Structure.8141343.html (accessed 11:26, May 13, 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) = 7.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.75 (Adapted Stein & Brown method) Melting Pt (deg C): 118.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-007 (Modified Grain method) Subcooled liquid VP: 2.1E-006 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): 0.04462 log Kow used: 7.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.097865 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.32E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.135E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.05 (KowWin est) Log Kaw used: -2.588 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.638 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4011 Biowin2 (Non-Linear Model) : 0.0318 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2974 (weeks-months) Biowin4 (Primary Survey Model) : 3.2541 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4110 Biowin6 (MITI Non-Linear Model): 0.1205 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8487 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): 0.00028 Pa (2.1E-006 mm Hg) Log Koa (Koawin est ): 9.638 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0107 Octanol/air (Koa) model: 0.00107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.279 Mackay model : 0.462 Octanol/air (Koa) model: 0.0786 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.5264 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.604 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 19.200001 E-17 cm3/molecule-sec Half-Life = 0.060 Days (at 7E11 mol/cm3) Half-Life = 1.432 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.37 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.25E+004 Log Koc: 4.352 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 = 4.748 (BCF = 5.602e+004) log Kow used: 7.05 (estimated) Volatilization from Water: Henry LC: 6.32E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 17.47 hours Half-Life from Model Lake : 333 hours (13.87 days) Removal In Wastewater Treatment: Total removal: 93.87 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0104 0.655 1000 Water 2.12 900 1000 Soil 29.1 1.8e+003 1000 Sediment 68.8 8.1e+003 0 Persistence Time: 3e+003 hr
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