Eugenin C11H10O4 structure

C11H10O4 structure
Molecular Formula C11H10O4
Average mass 206.195 Da
Density 1.3±0.1 g/cm3
Boiling Point 389.2±42.0 °C at 760 mmHg
Flash Point 157.2±21.4 °C
Molar Refractivity 53.0±0.3 cm3
Polarizability 21.0±0.5 10-24cm3
Surface Tension 48.6±3.0 dyne/cm
Molar Volume 157.5±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 389.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 157.2±21.4 °C
Index of Refraction: 1.588
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 42.45
ACD/KOC (pH 5.5): 492.85
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 4.50
ACD/KOC (pH 7.4): 52.21
Polar Surface Area: 56 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 157.5±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) = 2.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 345.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 121.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.01E-006 (Modified Grain method)
Subcooled liquid VP: 4.52E-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): 812.3
log Kow used: 2.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3238.3 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.79E-009 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.673E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.67 (KowWin est)
Log Kaw used: -6.398 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.068
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0358
Biowin2 (Non-Linear Model) : 0.9935
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6612 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7220 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6946
Biowin6 (MITI Non-Linear Model): 0.7001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4574
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): 0.00603 Pa (4.52E-005 mm Hg)
Log Koa (Koawin est ): 9.068
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000498 
Octanol/air (Koa) model: 0.000287 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0177 
Mackay model : 0.0383 
Octanol/air (Koa) model: 0.0225 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 231.5206 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.554 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec
Half-Life = 0.201 Days (at 7E11 mol/cm3)
Half-Life = 4.836 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.028 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 74.45
Log Koc: 1.872 
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 = 0.515 (BCF = 3.275)
log Kow used: 2.67 (estimated)
Volatilization from Water:
Henry LC: 9.79E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.588E+004 hours (3578 days)
Half-Life from Model Lake : 9.37E+005 hours (3.904E+004 days)
Removal In Wastewater Treatment:
Total removal: 3.68 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.58 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 0.0283 0.902 1000 
Water 19.1 900 1000 
Soil 80.7 1.8e+003 1000 
Sediment 0.216 8.1e+003 0 
Persistence Time: 1.15e+003 hr

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