Isopropyl hydrogen sulfate C3H8O4S structure

C3H8O4S structure
Molecular Formula C3H8O4S
Average mass 140.158 Da
Density 1.4±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 28.0±0.4 cm3
Polarizability 11.1±0.5 10-24cm3
Surface Tension 45.6±3.0 dyne/cm
Molar Volume 103.3±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.454
Molar Refractivity: 28.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): -4.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 72 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 103.3±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) = -2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 260.60 (Adapted Stein & Brown method)
 Melting Pt (deg C): 53.48 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000893 (Modified Grain method)
 Subcooled liquid VP: 0.00164 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): 1e+006
 log Kow used: -2.07 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.43E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.647E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -2.07 (KowWin est)
 Log Kaw used: -6.233 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.163
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6808
 Biowin2 (Non-Linear Model) : 0.7347
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8894 (weeks )
 Biowin4 (Primary Survey Model) : 3.6455 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2453
 Biowin6 (MITI Non-Linear Model): 0.1706
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5111
 Ready Biodegradability Prediction: NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.219 Pa (0.00164 mm Hg)
 Log Koa (Koawin est ): 4.163
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.37E-005 
 Octanol/air (Koa) model: 3.57E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000495 
 Mackay model : 0.0011 
 Octanol/air (Koa) model: 2.86E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.8326 E-12 cm3/molecule-sec
 Half-Life = 5.837 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 70.040 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000796 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 34.69
 Log Koc: 1.540 

 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: -2.07 (estimated)

 Volatilization from Water:
 Henry LC: 1.43E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.847E+004 hours (2020 days)
 Half-Life from Model Lake : 5.289E+005 hours (2.204E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.325 140 1000 
 Water 39.4 360 1000 
 Soil 60.2 720 1000 
 Sediment 0.072 3.24e+003 0 
 Persistence Time: 562 hr




 

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