- 2 of 2 defined stereocentres
(1S,2S)-3,5-Cyclohexadiene-1,2-diol
C1=C[C@@H]([C@H](C=C1)O)O
InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m0/s1
YDRSQRPHLBEPTP-WDSKDSINSA-N
CSID:134228, http://www.chemspider.com/Chemical-Structure.134228.html (accessed 12:13, Oct 3, 2023)
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) = 0.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 229.77 (Adapted Stein & Brown method) Melting Pt (deg C): 15.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00766 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9.226e+004 log Kow used: 0.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.682e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.225E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.08 (KowWin est) Log Kaw used: -5.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.415 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0116 Biowin2 (Non-Linear Model) : 0.9747 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2713 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9449 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7505 Biowin6 (MITI Non-Linear Model): 0.7599 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8864 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): 0.948 Pa (0.00711 mm Hg) Log Koa (Koawin est ): 5.415 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.16E-006 Octanol/air (Koa) model: 6.38E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000114 Mackay model : 0.000253 Octanol/air (Koa) model: 5.11E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 158.9834 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.807 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec Half-Life = 0.036 Days (at 7E11 mol/cm3) Half-Life = 51.570 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000184 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1 Log Koc: 0.000 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: 0.08 (estimated) Volatilization from Water: Henry LC: 1.13E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5488 hours (228.6 days) Half-Life from Model Lake : 5.995E+004 hours (2498 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.118 0.561 1000 Water 43.5 208 1000 Soil 56.3 416 1000 Sediment 0.076 1.87e+003 0 Persistence Time: 233 hr
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