UNII:QH762W903U C14H18O3 structure

C14H18O3 structure
Molecular Formula C14H18O3
Average mass 234.291 Da
Density 1.2±0.1 g/cm3
Boiling Point 408.6±25.0 °C at 760 mmHg
Flash Point 215.1±19.7 °C
Molar Refractivity 64.1±0.3 cm3
Polarizability 25.4±0.5 10-24cm3
Surface Tension 52.0±3.0 dyne/cm
Molar Volume 194.3±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 408.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 215.1±19.7 °C
Index of Refraction: 1.574
Molar Refractivity: 64.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.02
ACD/LogD (pH 7.4): -0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 194.3±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) = 3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 378.02 (Adapted Stein & Brown method)
 Melting Pt (deg C): 138.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.85E-008 (Modified Grain method)
 Subcooled liquid VP: 8.12E-007 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): 586.5
 log Kow used: 3.04 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6353.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Benzyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.66E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.075E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.04 (KowWin est)
 Log Kaw used: -6.168 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.208
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6529
 Biowin2 (Non-Linear Model) : 0.5988
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8559 (weeks )
 Biowin4 (Primary Survey Model) : 3.7467 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4161
 Biowin6 (MITI Non-Linear Model): 0.2591
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1310
 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): 0.000108 Pa (8.12E-007 mm Hg)
 Log Koa (Koawin est ): 9.208
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0277 
 Octanol/air (Koa) model: 0.000396 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.5 
 Mackay model : 0.689 
 Octanol/air (Koa) model: 0.0307 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 23.1741 E-12 cm3/molecule-sec
 Half-Life = 0.462 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.539 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.595 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 48.8
 Log Koc: 1.688 

 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: 3.04 (estimated)

 Volatilization from Water:
 Henry LC: 1.66E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.399E+004 hours (2250 days)
 Half-Life from Model Lake : 5.891E+005 hours (2.455E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 6.05 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 5.92 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 0.334 11.1 1000 
 Water 19.6 360 1000 
 Soil 79.7 720 1000 
 Sediment 0.354 3.24e+003 0 
 Persistence Time: 631 hr




 

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