Butanoic anhydride C8H14O3 structure

C8H14O3 structure
Molecular Formula C8H14O3
Average mass 158.195 Da
Density 1.0±0.1 g/cm3
Boiling Point 198.3±8.0 °C at 760 mmHg
Flash Point 87.8±0.0 °C
Molar Refractivity 40.9±0.3 cm3
Polarizability 16.2±0.5 10-24cm3
Surface Tension 31.0±3.0 dyne/cm
Molar Volume 161.2±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 198.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.4±3.0 kJ/mol
Flash Point: 87.8±0.0 °C
Index of Refraction: 1.421
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.12
ACD/KOC (pH 5.5): 141.85
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.12
ACD/KOC (pH 7.4): 141.85
Polar Surface Area: 43 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 161.2±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) = 1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 148.37 (Adapted Stein & Brown method)
 Melting Pt (deg C): -44.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.361 (Mean VP of Antoine & Grain methods)
 MP (exp database): -75 deg C
 BP (exp database): 200 deg C
 VP (exp database): 2.83E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4561
 log Kow used: 1.39 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6446.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.11E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.648E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.39 (KowWin est)
 Log Kaw used: -2.343 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.733
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6722
 Biowin2 (Non-Linear Model) : 0.6818
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8496 (weeks )
 Biowin4 (Primary Survey Model) : 3.6195 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4400
 Biowin6 (MITI Non-Linear Model): 0.4293
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7809
 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): 37.7 Pa (0.283 mm Hg)
 Log Koa (Koawin est ): 3.733
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.95E-008 
 Octanol/air (Koa) model: 1.33E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.87E-006 
 Mackay model : 6.36E-006 
 Octanol/air (Koa) model: 1.06E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.3445 E-12 cm3/molecule-sec
 Half-Life = 3.198 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 38.377 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.62E-006 (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]:
 Total Kb for pH > 8 at 25 deg C : 6.881E+003 L/mol-sec
 Kb Half-Life at pH 8: 1.679 minutes
 Kb Half-Life at pH 7: 16.789 minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.368 (BCF = 2.333)
 log Kow used: 1.39 (estimated)

 Volatilization from Water:
 Henry LC: 0.000111 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.918 hours
 Half-Life from Model Lake : 191.8 hours (7.993 days)

 Removal In Wastewater Treatment:
 Total removal: 7.21 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 5.35 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 10.1 76.8 1000 
 Water 39.2 360 1000 
 Soil 50.6 720 1000 
 Sediment 0.0884 3.24e+003 0 
 Persistence Time: 281 hr




 

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