HYDRINDANE C9H16 structure

C9H16 structure
Molecular Formula C9H16
Average mass 124.223 Da
Density 0.9±0.1 g/cm3
Boiling Point 161.0±0.0 °C at 760 mmHg
Flash Point 37.3±11.7 °C
Molar Refractivity 39.6±0.3 cm3
Polarizability 15.7±0.5 10-24cm3
Surface Tension 29.9±3.0 dyne/cm
Molar Volume 140.7±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 161.0±0.0 °C at 760 mmHg
Vapour Pressure: 3.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.1±0.8 kJ/mol
Flash Point: 37.3±11.7 °C
Index of Refraction: 1.474
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 998.76
ACD/KOC (pH 5.5): 4882.17
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 998.76
ACD/KOC (pH 7.4): 4882.17
Polar Surface Area: 0 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 140.7±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) = 3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 156.28 (Adapted Stein & Brown method)
 Melting Pt (deg C): -39.53 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.4 (Mean VP of Antoine & Grain methods)
 MP (exp database): -53 deg C
 BP (exp database): 167 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 19.25
 log Kow used: 3.71 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.9462 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.63E-001 atm-m3/mole
 Group Method: 9.09E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.038E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.71 (KowWin est)
 Log Kaw used: 1.031 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.679
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6884
 Biowin2 (Non-Linear Model) : 0.7764
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9246 (weeks )
 Biowin4 (Primary Survey Model) : 3.6685 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5055
 Biowin6 (MITI Non-Linear Model): 0.5832
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0749
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.7473
 BioHC Half-Life (days) : 55.8810

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 292 Pa (2.19 mm Hg)
 Log Koa (Koawin est ): 2.679
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.03E-008 
 Octanol/air (Koa) model: 1.17E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.71E-007 
 Mackay model : 8.22E-007 
 Octanol/air (Koa) model: 9.38E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.9862 E-12 cm3/molecule-sec
 Half-Life = 0.824 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.884 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.97E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 996.2
 Log Koc: 2.998 

 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 = 2.153 (BCF = 142.3)
 log Kow used: 3.71 (estimated)

 Volatilization from Water:
 Henry LC: 0.263 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.14 hours
 Half-Life from Model Lake : 105.9 hours (4.412 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.10 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 10.39 percent
 Total to Air: 88.66 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 14.9 14.9 1000 
 Water 64.2 360 1000 
 Soil 16.4 720 1000 
 Sediment 4.4 3.24e+003 0 
 Persistence Time: 95.6 hr




 

Click to predict properties on the Chemicalize site