Isoamyl p-hydroxybenzoate C12H16O3 structure

C12H16O3 structure
Molecular Formula C12H16O3
Average mass 208.254 Da
Density 1.1±0.1 g/cm3
Boiling Point 317.7±15.0 °C at 760 mmHg
Flash Point 130.3±13.2 °C
Molar Refractivity 58.4±0.3 cm3
Polarizability 23.2±0.5 10-24cm3
Surface Tension 40.1±3.0 dyne/cm
Molar Volume 192.2±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 317.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 130.3±13.2 °C
Index of Refraction: 1.520
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 275.29
ACD/KOC (pH 5.5): 1939.88
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 239.90
ACD/KOC (pH 7.4): 1690.50
Polar Surface Area: 47 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 192.2±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) = 3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 306.01 (Adapted Stein & Brown method)
 Melting Pt (deg C): 82.45 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000131 (Modified Grain method)
 Subcooled liquid VP: 0.000462 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): 72.19
 log Kow used: 3.89 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 69.335 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.12E-008 atm-m3/mole
 Group Method: 1.02E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.973E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.89 (KowWin est)
 Log Kaw used: -6.339 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.229
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9384
 Biowin2 (Non-Linear Model) : 0.9936
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9355 (weeks )
 Biowin4 (Primary Survey Model) : 3.8159 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5824
 Biowin6 (MITI Non-Linear Model): 0.6741
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4339
 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): 0.0616 Pa (0.000462 mm Hg)
 Log Koa (Koawin est ): 10.229
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.87E-005 
 Octanol/air (Koa) model: 0.00416 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00176 
 Mackay model : 0.00388 
 Octanol/air (Koa) model: 0.25 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 16.8855 E-12 cm3/molecule-sec
 Half-Life = 0.633 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.601 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.00282 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1218
 Log Koc: 3.086 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 5.102E-003 L/mol-sec
 Kb Half-Life at pH 8: 4.305 years 
 Kb Half-Life at pH 7: 43.052 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.293 (BCF = 196.5)
 log Kow used: 3.89 (estimated)

 Volatilization from Water:
 Henry LC: 1.02E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 8.284E+004 hours (3452 days)
 Half-Life from Model Lake : 9.038E+005 hours (3.766E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 25.31 percent
 Total biodegradation: 0.28 percent
 Total sludge adsorption: 25.02 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 0.152 15.2 1000 
 Water 16.7 360 1000 
 Soil 81.4 720 1000 
 Sediment 1.68 3.24e+003 0 
 Persistence Time: 734 hr


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