UNII:EMJ1A8616F C10H18S structure

C10H18S structure
Molecular Formula C10H18S
Average mass 170.315 Da
Density 0.9±0.1 g/cm3
Boiling Point 222.7±9.0 °C at 760 mmHg
Flash Point 79.0±15.4 °C
Molar Refractivity 52.5±0.3 cm3
Polarizability 20.8±0.5 10-24cm3
Surface Tension 31.1±3.0 dyne/cm
Molar Volume 180.8±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 222.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 79.0±15.4 °C
Index of Refraction: 1.493
Molar Refractivity: 52.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 777.55
ACD/KOC (pH 5.5): 4081.16
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 777.55
ACD/KOC (pH 7.4): 4081.16
Polar Surface Area: 25 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 180.8±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) = 3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 209.10 (Adapted Stein & Brown method)
 Melting Pt (deg C): 29.72 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.191 (Modified Grain method)
 Subcooled liquid VP: 0.21 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): 25.98
 log Kow used: 3.95 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 18.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.47E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.648E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.95 (KowWin est)
 Log Kaw used: -1.221 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.171
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4825
 Biowin2 (Non-Linear Model) : 0.2436
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6107 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4486 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3708
 Biowin6 (MITI Non-Linear Model): 0.1662
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0214
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 2.0633
 BioHC Half-Life (days) : 115.6841

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 28 Pa (0.21 mm Hg)
 Log Koa (Koawin est ): 5.171
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.07E-007 
 Octanol/air (Koa) model: 3.64E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.87E-006 
 Mackay model : 8.57E-006 
 Octanol/air (Koa) model: 2.91E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 25.8294 E-12 cm3/molecule-sec
 Half-Life = 0.414 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.969 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.22E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2149
 Log Koc: 3.332 

 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 = 2.341 (BCF = 219.3)
 log Kow used: 3.95 (estimated)

 Volatilization from Water:
 Henry LC: 0.00147 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.852 hours
 Half-Life from Model Lake : 129.6 hours (5.401 days)

 Removal In Wastewater Treatment:
 Total removal: 51.86 percent
 Total biodegradation: 0.22 percent
 Total sludge adsorption: 23.54 percent
 Total to Air: 28.11 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.843 9.94 1000 
 Water 10.2 900 1000 
 Soil 86.8 1.8e+003 1000 
 Sediment 2.14 8.1e+003 0 
 Persistence Time: 841 hr




 

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