1,4-Benzodioxan C8H8O2 structure

C8H8O2 structure
Molecular Formula C8H8O2
Average mass 136.148 Da
Density 1.1±0.1 g/cm3
Boiling Point 248.1±0.0 °C at 760 mmHg
Flash Point 87.8±0.0 °C
Molar Refractivity 37.0±0.3 cm3
Polarizability 14.7±0.5 10-24cm3
Surface Tension 42.8±3.0 dyne/cm
Molar Volume 118.3±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 248.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 87.8±0.0 °C
Index of Refraction: 1.538
Molar Refractivity: 37.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.52
ACD/KOC (pH 5.5): 236.27
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.52
ACD/KOC (pH 7.4): 236.27
Polar Surface Area: 18 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 118.3±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) = 2.04
 Log Kow (Exper. database match) = 2.01
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 212.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): 13.93 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.193 (Mean VP of Antoine & Grain methods)
 BP (exp database): 103 @ 6 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1668
 log Kow used: 2.01 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 494.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.31E-006 atm-m3/mole
 Group Method: 3.70E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.073E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.01 (exp database)
 Log Kaw used: -3.469 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.479
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9465
 Biowin2 (Non-Linear Model) : 0.9962
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7821 (weeks )
 Biowin4 (Primary Survey Model) : 3.8055 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7699
 Biowin6 (MITI Non-Linear Model): 0.8997
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5704
 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): 23.7 Pa (0.178 mm Hg)
 Log Koa (Koawin est ): 5.479
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.26E-007 
 Octanol/air (Koa) model: 7.4E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.57E-006 
 Mackay model : 1.01E-005 
 Octanol/air (Koa) model: 5.92E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 32.6168 E-12 cm3/molecule-sec
 Half-Life = 0.328 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.935 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.34E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 95.06
 Log Koc: 1.978 

 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 = 0.848 (BCF = 7.042)
 log Kow used: 2.01 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00037 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.037 hours
 Half-Life from Model Lake : 131 hours (5.457 days)

 Removal In Wastewater Treatment:
 Total removal: 16.33 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 1.92 percent
 Total to Air: 14.33 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.44 10.2 1000 
 Water 35.2 360 1000 
 Soil 61.3 720 1000 
 Sediment 0.125 3.24e+003 0 
 Persistence Time: 232 hr




 

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