1,4,5,8,9,10-Hexahydroanthracene C14H16 structure

C14H16 structure
Molecular Formula C14H16
Average mass 184.277 Da
Density 1.0±0.1 g/cm3
Boiling Point 315.2±42.0 °C at 760 mmHg
Flash Point 120.4±22.7 °C
Molar Refractivity 59.5±0.4 cm3
Polarizability 23.6±0.5 10-24cm3
Surface Tension 38.2±5.0 dyne/cm
Molar Volume 176.0±5.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 315.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 53.4±0.8 kJ/mol
Flash Point: 120.4±22.7 °C
Index of Refraction: 1.591
Molar Refractivity: 59.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2099.97
ACD/KOC (pH 5.5): 8310.68
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2099.97
ACD/KOC (pH 7.4): 8310.68
Polar Surface Area: 0 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 38.2±5.0 dyne/cm
Molar Volume: 176.0±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) = 5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 277.40 (Adapted Stein & Brown method)
 Melting Pt (deg C): 62.37 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00499 (Modified Grain method)
 Subcooled liquid VP: 0.0111 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): 0.4292
 log Kow used: 5.33 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.5395 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]: 2.819E-003 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) : 0.6598
 Biowin2 (Non-Linear Model) : 0.5967
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7919 (weeks )
 Biowin4 (Primary Survey Model) : 3.5819 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3070
 Biowin6 (MITI Non-Linear Model): 0.2208
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1781
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.5775
 BioHC Half-Life (days) : 37.8018

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.48 Pa (0.0111 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.03E-006 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.32E-005 
 Mackay model : 0.000162 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 229.2633 E-12 cm3/molecule-sec
 Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.560 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 160.000000 E-17 cm3/molecule-sec
 Half-Life = 0.007 Days (at 7E11 mol/cm3)
 Half-Life = 10.314 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000118 (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 = 3.403 (BCF = 2528)
 log Kow used: 5.33 (estimated)

 Volatilization from Water:
 Henry LC: 0.00282 atm-m3/mole (calculated from VP/WS)
 Half-Life from Model River: 1.667 hours
 Half-Life from Model Lake : 132 hours (5.501 days)

 Removal In Wastewater Treatment:
 Total removal: 88.16 percent
 Total biodegradation: 0.63 percent
 Total sludge adsorption: 79.57 percent
 Total to Air: 7.96 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0181 0.149 1000 
 Water 11.2 360 1000 
 Soil 63.3 720 1000 
 Sediment 25.5 3.24e+003 0 
 Persistence Time: 544 hr




 

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