4-(2-Furyl)-4-hydroxy-2-butanone C8H10O3 structure

C8H10O3 structure
Molecular Formula C8H10O3
Average mass 154.163 Da
Density 1.2±0.1 g/cm3
Boiling Point 232.2±25.0 °C at 760 mmHg
Flash Point 94.2±23.2 °C
Molar Refractivity 38.9±0.3 cm3
Polarizability 15.4±0.5 10-24cm3
Surface Tension 41.1±3.0 dyne/cm
Molar Volume 133.4±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 232.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 94.2±23.2 °C
Index of Refraction: 1.495
Molar Refractivity: 38.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.15
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.42
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.42
Polar Surface Area: 50 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 133.4±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) = -0.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 248.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 44.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00232 (Modified Grain method)
Subcooled liquid VP: 0.00351 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): 3.519e+005
log Kow used: -0.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.1073e+005 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.94E-010 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.337E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.20 (KowWin est)
Log Kaw used: -8.101 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.901
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8397
Biowin2 (Non-Linear Model) : 0.8152
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9960 (weeks )
Biowin4 (Primary Survey Model) : 3.7325 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5971
Biowin6 (MITI Non-Linear Model): 0.7280
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2702
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): 0.468 Pa (0.00351 mm Hg)
Log Koa (Koawin est ): 7.901
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.41E-006 
Octanol/air (Koa) model: 1.95E-005 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000231 
Mackay model : 0.000513 
Octanol/air (Koa) model: 0.00156 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 123.6695 E-12 cm3/molecule-sec
Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.038 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.000372 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 10
Log Koc: 1.000 
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: -0.20 (estimated)
Volatilization from Water:
Henry LC: 1.94E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.747E+006 hours (1.561E+005 days)
Half-Life from Model Lake : 4.088E+007 hours (1.703E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.00448 2.08 1000 
Water 38.8 360 1000 
Soil 61.1 720 1000 
Sediment 0.0714 3.24e+003 0 
Persistence Time: 575 hr
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 248.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 44.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00232 (Modified Grain method)
Subcooled liquid VP: 0.00351 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): 3.519e+005
log Kow used: -0.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.1073e+005 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.94E-010 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.337E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.20 (KowWin est)
Log Kaw used: -8.101 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.901
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8397
Biowin2 (Non-Linear Model) : 0.8152
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9960 (weeks )
Biowin4 (Primary Survey Model) : 3.7325 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5971
Biowin6 (MITI Non-Linear Model): 0.7280
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2702
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): 0.468 Pa (0.00351 mm Hg)
Log Koa (Koawin est ): 7.901
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.41E-006 
Octanol/air (Koa) model: 1.95E-005 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000231 
Mackay model : 0.000513 
Octanol/air (Koa) model: 0.00156 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 123.6695 E-12 cm3/molecule-sec
Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.038 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.000372 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 10
Log Koc: 1.000 
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: -0.20 (estimated)
Volatilization from Water:
Henry LC: 1.94E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.747E+006 hours (1.561E+005 days)
Half-Life from Model Lake : 4.088E+007 hours (1.703E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.00448 2.08 1000 
Water 38.8 360 1000 
Soil 61.1 720 1000 
Sediment 0.0714 3.24e+003 0 
Persistence Time: 575 hr

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