- 3 of 3 defined stereocentres
(3S,4R,7S)-3-Hydroxy-7-methoxy-2,2,4-trimethyldecanoic acid
O=C(O)C(C)(C)[C@@H](O)[C@H](C)CC[C@@H](OC)CCC
InChI=1S/C14H28O4/c1-6-7-11(18-5)9-8-10(2)12(15)14(3,4)13(16)17/h10-12,15H,6-9H2,1-5H3,(H,16,17)/t10-,11+,12+/m1/s1
KLFFKLXGPHFEEH-WOPDTQHZSA-N
CSID:9440453, http://www.chemspider.com/Chemical-Structure.9440453.html (accessed 20:38, Apr 19, 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) = 2.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.81 (Adapted Stein & Brown method) Melting Pt (deg C): 114.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.03E-007 (Modified Grain method) Subcooled liquid VP: 3.8E-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): 526.5 log Kow used: 2.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6369.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.29E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.273E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.93 (KowWin est) Log Kaw used: -9.665 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.595 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3237 Biowin2 (Non-Linear Model) : 0.0166 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9276 (weeks ) Biowin4 (Primary Survey Model) : 3.8239 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3966 Biowin6 (MITI Non-Linear Model): 0.2602 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2273 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): 0.000507 Pa (3.8E-006 mm Hg) Log Koa (Koawin est ): 12.595 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00592 Octanol/air (Koa) model: 0.966 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.176 Mackay model : 0.321 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.6580 E-12 cm3/molecule-sec Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.320 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.249 (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 = 0.500 (BCF = 3.162) log Kow used: 2.93 (estimated) Volatilization from Water: Henry LC: 5.29E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.786E+008 hours (7.441E+006 days) Half-Life from Model Lake : 1.948E+009 hours (8.118E+007 days) Removal In Wastewater Treatment: Total removal: 5.14 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.02 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 0.000115 6.64 1000 Water 17 360 1000 Soil 82.7 720 1000 Sediment 0.25 3.24e+003 0 Persistence Time: 772 hr
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