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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