2,2-dimethylchromene C11H12O structure

C11H12O structure
Molecular Formula C11H12O
Average mass 160.212 Da
Density 1.0±0.1 g/cm3
Boiling Point 231.1±20.0 °C at 760 mmHg
Flash Point 86.6±17.5 °C
Molar Refractivity 49.0±0.3 cm3
Polarizability 19.4±0.5 10-24cm3
Surface Tension 37.1±3.0 dyne/cm
Molar Volume 159.0±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 231.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 86.6±17.5 °C
Index of Refraction: 1.528
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 290.36
ACD/KOC (pH 5.5): 2016.39
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 290.36
ACD/KOC (pH 7.4): 2016.39
Polar Surface Area: 9 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 159.0±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) = 3.66
 Log Kow (Exper. database match) = 3.31
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 232.10 (Adapted Stein & Brown method)
 Melting Pt (deg C): 33.51 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0556 (Modified Grain method)
 Subcooled liquid VP: 0.0663 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): 101.8
 log Kow used: 3.31 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 19.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.50E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.151E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.31 (exp database)
 Log Kaw used: -2.212 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.522
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6193
 Biowin2 (Non-Linear Model) : 0.7788
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5749 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5403 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5444
 Biowin6 (MITI Non-Linear Model): 0.5495
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0080
 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): 8.84 Pa (0.0663 mm Hg)
 Log Koa (Koawin est ): 5.522
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.39E-007 
 Octanol/air (Koa) model: 8.17E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.23E-005 
 Mackay model : 2.71E-005 
 Octanol/air (Koa) model: 6.53E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 77.5692 E-12 cm3/molecule-sec
 Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.655 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
 Half-Life = 0.546 Days (at 7E11 mol/cm3)
 Half-Life = 13.097 Hrs
 Fraction sorbed to airborne particulates (phi): 1.97E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 993.3
 Log Koc: 2.997 

 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 = 1.849 (BCF = 70.58)
 log Kow used: 3.31 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.232 hours
 Half-Life from Model Lake : 174.1 hours (7.255 days)

 Removal In Wastewater Treatment:
 Total removal: 15.42 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 8.91 percent
 Total to Air: 6.37 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.193 2.64 1000 
 Water 13.9 900 1000 
 Soil 85.3 1.8e+003 1000 
 Sediment 0.642 8.1e+003 0 
 Persistence Time: 909 hr




 

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