Succinic anhydride C4H4O3 structure

C4H4O3 structure
Molecular Formula C4H4O3
Average mass 100.073 Da
Density 1.4±0.1 g/cm3
Boiling Point 261.0±0.0 °C at 760 mmHg
Flash Point 122.1±15.9 °C
Molar Refractivity 20.3±0.3 cm3
Polarizability 8.1±0.5 10-24cm3
Surface Tension 47.7±3.0 dyne/cm
Molar Volume 72.8±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 261.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 122.1±15.9 °C
Index of Refraction: 1.470
Molar Refractivity: 20.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.30
ACD/LogD (pH 5.5): -1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.41
ACD/LogD (pH 7.4): -1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.41
Polar Surface Area: 43 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 72.8±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) = 0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 153.54 (Adapted Stein & Brown method)
 Melting Pt (deg C): -52.78 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00177 (Modified Grain method)
 MP (exp database): 119 deg C
 BP (exp database): 261 deg C
 VP (exp database): 1.50E-03 mm Hg at 25 deg C
 Subcooled liquid VP: 0.0128 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.376e+004
 log Kow used: 0.81 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5.4874e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.57E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.809E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.81 (KowWin est)
 Log Kaw used: -3.193 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.003
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6999
 Biowin2 (Non-Linear Model) : 0.8303
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9780 (weeks )
 Biowin4 (Primary Survey Model) : 3.7034 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4539
 Biowin6 (MITI Non-Linear Model): 0.5274
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5961
 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): 1.71 Pa (0.0128 mm Hg)
 Log Koa (Koawin est ): 4.003
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.76E-006 
 Octanol/air (Koa) model: 2.47E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.35E-005 
 Mackay model : 0.000141 
 Octanol/air (Koa) model: 1.98E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.4559 E-12 cm3/molecule-sec
 Half-Life = 23.464 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000102 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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: 0.81 (estimated)

 Volatilization from Water:
 Henry LC: 1.57E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 38.33 hours (1.597 days)
 Half-Life from Model Lake : 502 hours (20.92 days)

 Removal In Wastewater Treatment:
 Total removal: 2.73 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 0.87 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 9.57 563 1000 
 Water 42.3 360 1000 
 Soil 48 720 1000 
 Sediment 0.0821 3.24e+003 0 
 Persistence Time: 360 hr




 

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