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- 2 of 2 defined stereocentres
(1S,2R)-2-(2-Methyl-2-propanyl)cyclohexanol
O[C@@H]1[C@@H](C(C)(C)C)CCCC1
InChI=1S/C10H20O/c1-10(2,3)8-6-4-5-7-9(8)11/h8-9,11H,4-7H2,1-3H3/t8-,9-/m0/s1
DLTWBMHADAJAAZ-IUCAKERBSA-N
CSID:5363477, http://www.chemspider.com/Chemical-Structure.5363477.html (accessed 22:13, Jun 15, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 216.91 (Adapted Stein & Brown method) Melting Pt (deg C): 4.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0158 (Modified Grain method) MP (exp database): 45 deg C Subcooled liquid VP: 0.024 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): 278 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1326.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-005 atm-m3/mole Group Method: 2.13E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.169E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -3.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.627 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6479 Biowin2 (Non-Linear Model) : 0.5459 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8017 (weeks ) Biowin4 (Primary Survey Model) : 3.5983 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5810 Biowin6 (MITI Non-Linear Model): 0.5406 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0053 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.2 Pa (0.024 mm Hg) Log Koa (Koawin est ): 6.627 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.37E-007 Octanol/air (Koa) model: 1.04E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.39E-005 Mackay model : 7.5E-005 Octanol/air (Koa) model: 8.32E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.1767 E-12 cm3/molecule-sec Half-Life = 0.530 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.361 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.44E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 59.05 Log Koc: 1.771 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 = 1.931 (BCF = 85.34) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 2.13E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 35.64 hours (1.485 days) Half-Life from Model Lake : 493.6 hours (20.57 days) Removal In Wastewater Treatment: Total removal: 12.32 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.10 percent Total to Air: 1.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.19 12.7 1000 Water 23.6 360 1000 Soil 74.4 720 1000 Sediment 0.889 3.24e+003 0 Persistence Time: 460 hr
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