5-tert-Butylisophthalic Acid C12H14O4 structure

C12H14O4 structure
Molecular Formula C12H14O4
Average mass 222.237 Da
Density 1.2±0.1 g/cm3
Boiling Point 400.0±42.0 °C at 760 mmHg
Flash Point 209.8±24.4 °C
Molar Refractivity 58.5±0.3 cm3
Polarizability 23.2±0.5 10-24cm3
Surface Tension 49.1±3.0 dyne/cm
Molar Volume 181.2±3.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 400.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 209.8±24.4 °C
Index of Refraction: 1.559
Molar Refractivity: 58.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.58
ACD/LogD (pH 7.4): -0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 181.2±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) = 3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 386.18 (Adapted Stein & Brown method)
 Melting Pt (deg C): 154.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.48E-007 (Modified Grain method)
 Subcooled liquid VP: 1.8E-005 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): 24.82
 log Kow used: 3.67 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.4076 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 : 5.63E-012 atm-m3/mole
 Group Method: 8.48E-013 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.991E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.67 (KowWin est)
 Log Kaw used: -9.638 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.308
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8115
 Biowin2 (Non-Linear Model) : 0.9514
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6717 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3892 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8984
 Biowin6 (MITI Non-Linear Model): 0.8602
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5080
 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): 0.0024 Pa (1.8E-005 mm Hg)
 Log Koa (Koawin est ): 13.308
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00125 
 Octanol/air (Koa) model: 4.99 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0432 
 Mackay model : 0.0909 
 Octanol/air (Koa) model: 0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.8616 E-12 cm3/molecule-sec
 Half-Life = 5.746 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 68.949 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0671 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 510.7
 Log Koc: 2.708 

 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: 3.67 (estimated)

 Volatilization from Water:
 Henry LC: 8.48E-013 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.029E+009 hours (4.289E+007 days)
 Half-Life from Model Lake : 1.123E+010 hours (4.678E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 17.51 percent
 Total biodegradation: 0.22 percent
 Total sludge adsorption: 17.29 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 6.58e-006 138 1000 
 Water 11.4 900 1000 
 Soil 87.4 1.8e+003 1000 
 Sediment 1.23 8.1e+003 0 
 Persistence Time: 1.86e+003 hr




 

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