Pyrogallol, triacetate C12H12O6 structure

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

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
ACD/LogP: -0.47
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.73
ACD/KOC (pH 5.5): 105.79
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.73
ACD/KOC (pH 7.4): 105.79
Polar Surface Area: 79 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 202.3±3.0 cm3

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




 

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