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

Click to predict properties on the Chemicalize site

Get access to
knowledge base

MOney Back
Guarantee
No Hidden
Charges
Unlimited
Knowledge base
Become a Member
Haven't found the Essay You Want? Get your custom essay sample For Only $13.90/page