1a,7b-Dihydronaphth(1,2-b)oxirene C10H8O structure

C10H8O structure
Molecular Formula C10H8O
Average mass 144.170 Da
Density 1.2±0.1 g/cm3
Boiling Point 264.1±19.0 °C at 760 mmHg
Flash Point 109.4±17.7 °C
Molar Refractivity 42.3±0.3 cm3
Polarizability 16.8±0.5 10-24cm3
Surface Tension 50.5±3.0 dyne/cm
Molar Volume 119.4±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 264.1±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 109.4±17.7 °C
Index of Refraction: 1.627
Molar Refractivity: 42.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.31
ACD/KOC (pH 5.5): 278.89
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.31
ACD/KOC (pH 7.4): 278.89
Polar Surface Area: 13 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 119.4±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) = 2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 223.06 (Adapted Stein & Brown method)
 Melting Pt (deg C): 25.78 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.103 (Modified Grain method)
 Subcooled liquid VP: 0.105 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): 1009
 log Kow used: 2.23 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 297.23 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Epoxides
 Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.59E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.936E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.23 (KowWin est)
 Log Kaw used: -3.975 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.205
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3315
 Biowin2 (Non-Linear Model) : 0.0781
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8719 (weeks )
 Biowin4 (Primary Survey Model) : 3.6300 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3326
 Biowin6 (MITI Non-Linear Model): 0.2548
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1226
 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): 14 Pa (0.105 mm Hg)
 Log Koa (Koawin est ): 6.205
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.14E-007 
 Octanol/air (Koa) model: 3.94E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.74E-006 
 Mackay model : 1.71E-005 
 Octanol/air (Koa) model: 3.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 61.3313 E-12 cm3/molecule-sec
 Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.093 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
 Half-Life = 0.084 Days (at 7E11 mol/cm3)
 Half-Life = 2.015 Hrs
 Fraction sorbed to airborne particulates (phi): 1.24E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 180.6
 Log Koc: 2.257 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Ka (acid-catalyzed) at 25 deg C : 1.112E+003 L/mol-sec
 Ka Half-Life at pH 7: 1.731 hours 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.014 (BCF = 10.34)
 log Kow used: 2.23 (estimated)

 Volatilization from Water:
 Henry LC: 2.59E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 272.7 hours (11.36 days)
 Half-Life from Model Lake : 3075 hours (128.1 days)

 Removal In Wastewater Treatment:
 Total removal: 2.66 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.42 percent
 Total to Air: 0.15 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.156 1.36 1000 
 Water 29.6 360 1000 
 Soil 70.1 720 1000 
 Sediment 0.138 3.24e+003 0 
 Persistence Time: 425 hr




 

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