5,5-Dimethyl-1,3-hexadiyne C8H10 structure

C8H10 structure
Molecular Formula C8H10
Average mass 106.165 Da
Density 0.8±0.1 g/cm3
Boiling Point 125.0±9.0 °C at 760 mmHg
Flash Point 16.4±12.9 °C
Molar Refractivity 34.9±0.3 cm3
Polarizability 13.8±0.5 10-24cm3
Surface Tension 31.6±3.0 dyne/cm
Molar Volume 127.7±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 125.0±9.0 °C at 760 mmHg
Vapour Pressure: 15.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.8±0.8 kJ/mol
Flash Point: 16.4±12.9 °C
Index of Refraction: 1.459
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.77
ACD/KOC (pH 5.5): 849.40
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.77
ACD/KOC (pH 7.4): 849.40
Polar Surface Area: 0 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 127.7±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) = 3.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 121.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 9.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 17.5 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 59.53
log Kow used: 3.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 288.86 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.99E-002 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.107E-002 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.21 (KowWin est)
Log Kaw used: 0.087 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.123
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5131
Biowin2 (Non-Linear Model) : 0.4447
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7524 (weeks )
Biowin4 (Primary Survey Model) : 3.5411 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4651
Biowin6 (MITI Non-Linear Model): 0.4795
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2631
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8736
BioHC Half-Life (days) : 7.4753
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.19E+003 Pa (16.4 mm Hg)
Log Koa (Koawin est ): 3.123
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.37E-009 
Octanol/air (Koa) model: 3.26E-010 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.96E-008 
Mackay model : 1.1E-007 
Octanol/air (Koa) model: 2.61E-008 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.7018 E-12 cm3/molecule-sec
Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.871 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.006000 E-17 cm3/molecule-sec
Half-Life = 191.000 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi): 7.97E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 328.7
Log Koc: 2.517 
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 = 1.768 (BCF = 58.62)
log Kow used: 3.21 (estimated)
Volatilization from Water:
Henry LC: 0.0299 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.072 hours
Half-Life from Model Lake : 98.09 hours (4.087 days)
Removal In Wastewater Treatment:
Total removal: 92.28 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 4.17 percent
Total to Air: 88.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.47 5.74 1000 
Water 56.6 360 1000 
Soil 36.5 720 1000 
Sediment 1.41 3.24e+003 0 
Persistence Time: 109 hr

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