DL-Pantolactone C6H10O3 structure

C6H10O3 structure
Molecular Formula C6H10O3
Average mass 130.142 Da
Density 1.2±0.1 g/cm3
Boiling Point 224.6±0.0 °C at 760 mmHg
Flash Point 99.0±13.2 °C
Molar Refractivity 31.1±0.3 cm3
Polarizability 12.3±0.5 10-24cm3
Surface Tension 38.1±3.0 dyne/cm
Molar Volume 111.7±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 224.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 53.6±6.0 kJ/mol
Flash Point: 99.0±13.2 °C
Index of Refraction: 1.469
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.80
ACD/LogD (pH 5.5): -0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.03
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.03
Polar Surface Area: 47 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 111.7±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) = -0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 258.82 (Adapted Stein & Brown method)
 Melting Pt (deg C): 31.22 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000412 (Modified Grain method)
 MP (exp database): 92 deg C
 Subcooled liquid VP: 0.00183 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): 1e+006
 log Kow used: -0.97 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.8932e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.82E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.055E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.97 (KowWin est)
 Log Kaw used: -2.938 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.968
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8346
 Biowin2 (Non-Linear Model) : 0.9904
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9996 (weeks )
 Biowin4 (Primary Survey Model) : 3.8649 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9304
 Biowin6 (MITI Non-Linear Model): 0.9407
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5668
 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): 0.244 Pa (0.00183 mm Hg)
 Log Koa (Koawin est ): 1.968
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.23E-005 
 Octanol/air (Koa) model: 2.28E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000444 
 Mackay model : 0.000983 
 Octanol/air (Koa) model: 1.82E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.3079 E-12 cm3/molecule-sec
 Half-Life = 3.233 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 38.801 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000713 (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: -0.97 (estimated)

 Volatilization from Water:
 Henry LC: 2.82E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 24.85 hours (1.035 days)
 Half-Life from Model Lake : 366.7 hours (15.28 days)

 Removal In Wastewater Treatment:
 Total removal: 3.35 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.73 percent
 Total to Air: 1.53 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.35 77.6 1000 
 Water 46.5 360 1000 
 Soil 46 720 1000 
 Sediment 0.0852 3.24e+003 0 
 Persistence Time: 313 hr




 

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