Pyrogallol, triacetate C12H12O6 structure
Molecular Formula | C12H12O6 |
Average mass | 252.220 Da |
Density | 1.2±0.1 g/cm3 |
Boiling Point | 359.1±32.0 °C at 760 mmHg |
Flash Point | 158.7±25.2 °C |
Molar Refractivity | 60.3±0.3 cm3 |
Polarizability | 23.9±0.5 10-24cm3 |
Surface Tension | 41.0±3.0 dyne/cm |
Molar Volume | 202.3±3.0 cm3 |
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.2±0.1 g/cm3 |
Boiling Point: | 359.1±32.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
Enthalpy of Vaporization: | 60.5±3.0 kJ/mol |
Flash Point: | 158.7±25.2 °C |
Index of Refraction: | 1.508 |
Molar Refractivity: | 60.3±0.3 cm3 |
#H bond acceptors: | 6 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 6 |
#Rule of 5 Violations: | 0 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 315.34 (Adapted Stein & Brown method) Melting Pt (deg C): 11.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000861 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1294 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6123.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.38E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.208E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -6.416 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.876 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1500 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0624 (weeks ) Biowin4 (Primary Survey Model) : 4.1707 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0189 Biowin6 (MITI Non-Linear Model): 0.9526 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8266 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): 0.115 Pa (0.000861 mm Hg) Log Koa (Koawin est ): 7.876 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.61E-005 Octanol/air (Koa) model: 1.85E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000943 Mackay model : 0.00209 Octanol/air (Koa) model: 0.00147 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.6498 E-12 cm3/molecule-sec Half-Life = 6.483 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 77.797 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00151 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 295.4 Log Koc: 2.470 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.624E+000 L/mol-sec Kb Half-Life at pH 8: 1.211 days Kb Half-Life at pH 7: 12.110 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.427 (BCF = 2.672) log Kow used: 1.46 (estimated) Volatilization from Water: Henry LC: 9.38E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.913E+004 hours (4131 days) Half-Life from Model Lake : 1.082E+006 hours (4.507E+004 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.192 156 1000 Water 29.9 360 1000 Soil 69.8 720 1000 Sediment 0.0696 3.24e+003 0 Persistence Time: 635 hr