- 1 of 1 defined stereocentres
(3S)-3,7-Dimethyl-1,7-octanediol
C[C@@H](CCCC(C)(C)O)CCO
InChI=1S/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3/t9-/m0/s1
FPCCDPXRNNVUOM-VIFPVBQESA-N
CSID:1267575, http://www.chemspider.com/Chemical-Structure.1267575.html (accessed 08:46, Mar 29, 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 262.24 (Adapted Stein & Brown method) Melting Pt (deg C): 38.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000552 (Modified Grain method) BP (exp database): 265 deg C Subcooled liquid VP: 0.000738 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): 393.9 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8673.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-006 atm-m3/mole Group Method: 1.14E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.214E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -4.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.828 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6394 Biowin2 (Non-Linear Model) : 0.4821 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7619 (weeks ) Biowin4 (Primary Survey Model) : 3.5723 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6200 Biowin6 (MITI Non-Linear Model): 0.7317 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3600 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): 0.0984 Pa (0.000738 mm Hg) Log Koa (Koawin est ): 6.828 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.05E-005 Octanol/air (Koa) model: 1.65E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0011 Mackay model : 0.00243 Octanol/air (Koa) model: 0.000132 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.0414 E-12 cm3/molecule-sec Half-Life = 0.628 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.532 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00177 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 1.259 (BCF = 18.17) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 1.26E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 614.8 hours (25.62 days) Half-Life from Model Lake : 6818 hours (284.1 days) Removal In Wastewater Treatment: Total removal: 3.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.26 15.1 1000 Water 26.6 360 1000 Soil 71.9 720 1000 Sediment 0.198 3.24e+003 0 Persistence Time: 459 hr
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