1,4,9,10-Tetrahydroanthracene C14H14 structure

C14H14 structure
Molecular Formula C14H14
Average mass 182.261 Da
Density 1.1±0.1 g/cm3
Boiling Point 307.9±42.0 °C at 760 mmHg
Flash Point 138.0±16.5 °C
Molar Refractivity 59.1±0.4 cm3
Polarizability 23.4±0.5 10-24cm3
Surface Tension 41.5±5.0 dyne/cm
Molar Volume 169.9±5.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 307.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 52.7±0.8 kJ/mol
Flash Point: 138.0±16.5 °C
Index of Refraction: 1.612
Molar Refractivity: 59.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1526.05
ACD/KOC (pH 5.5): 6612.96
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1526.05
ACD/KOC (pH 7.4): 6612.96
Polar Surface Area: 0 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 41.5±5.0 dyne/cm
Molar Volume: 169.9±5.0 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) = 4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 284.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): 64.72 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00192 (Modified Grain method)
 Subcooled liquid VP: 0.00451 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): 3.389
 log Kow used: 4.92 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.75738 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : Incomplete
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.359E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7701
 Biowin2 (Non-Linear Model) : 0.8285
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6467 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4477 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1432
 Biowin6 (MITI Non-Linear Model): 0.1219
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1763
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.8470
 BioHC Half-Life (days) : 70.3014

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.601 Pa (0.00451 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.99E-006 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00018 
 Mackay model : 0.000399 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 66.8981 E-12 cm3/molecule-sec
 Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.919 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
 Half-Life = 0.057 Days (at 7E11 mol/cm3)
 Half-Life = 1.375 Hrs
 Fraction sorbed to airborne particulates (phi): 0.00029 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.04E+004
 Log Koc: 4.310 

 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 = 3.087 (BCF = 1221)
 log Kow used: 4.92 (estimated)

 Volatilization from Water:
 Henry LC: 0.000136 atm-m3/mole (calculated from VP/WS)
 Half-Life from Model River: 7.195 hours
 Half-Life from Model Lake : 191.7 hours (7.987 days)

 Removal In Wastewater Treatment:
 Total removal: 75.61 percent
 Total biodegradation: 0.65 percent
 Total sludge adsorption: 73.61 percent
 Total to Air: 1.36 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0516 1.01 1000 
 Water 9.79 900 1000 
 Soil 71.4 1.8e+003 1000 
 Sediment 18.8 8.1e+003 0 
 Persistence Time: 1.21e+003 hr




 

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