hydrogen disulfide H2S2 structure

H2S2 structure
Molecular Formula H2S2
Average mass 66.146 Da
Density 1.2±0.1 g/cm3
Boiling Point 70.7±9.0 °C at 760 mmHg
Flash Point
Molar Refractivity 17.8±0.3 cm3
Polarizability 7.1±0.5 10-24cm3
Surface Tension 33.1±3.0 dyne/cm
Molar Volume 56.6±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 70.7±9.0 °C at 760 mmHg
Vapour Pressure: 138.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.9±3.0 kJ/mol
Flash Point:
Index of Refraction: 1.543
Molar Refractivity: 17.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 78 Å2
Polarizability: 7.1±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 56.6±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) = 0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 518.15 (Adapted Stein & Brown method)
 Melting Pt (deg C): 189.20 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.81E-010 (Modified Grain method)
 Subcooled liquid VP: 9.51E-009 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): 2.951e+004
 log Kow used: 0.78 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 8840.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.34E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.338E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.78 (KowWin est)
 Log Kaw used: -0.261 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.041
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7161
 Biowin2 (Non-Linear Model) : 0.8879
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0530 (weeks )
 Biowin4 (Primary Survey Model) : 3.7523 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5154
 Biowin6 (MITI Non-Linear Model): 0.6494
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.27E-006 Pa (9.51E-009 mm Hg)
 Log Koa (Koawin est ): 1.041
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.37 
 Octanol/air (Koa) model: 2.7E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.988 
 Mackay model : 0.995 
 Octanol/air (Koa) model: 2.16E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
 Half-Life = -------
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.3
 Log Koc: 1.155 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.78 (estimated)

 Volatilization from Water:
 Henry LC: 0.0134 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.8654 hours (51.92 min)
 Half-Life from Model Lake : 77.63 hours (3.235 days)

 Removal In Wastewater Treatment:
 Total removal: 83.99 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 0.51 percent
 Total to Air: 83.45 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 36.3 1e+005 1000 
 Water 53.9 360 1000 
 Soil 9.73 720 1000 
 Sediment 0.104 3.24e+003 0 
 Persistence Time: 189 hr




 

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