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CAS Number: 77-78-1
SMILES : O=S(=O)(OC)OC
CHEM : Sulfuric acid, dimethyl ester
MOL FOR: C2 H6 O4 S1
MOL WT : 126.13
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 0.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 188.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.624 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 83.3 (Mean VP of Antoine & Grain methods)
MP (exp database): -27 deg C
BP (exp database): 188 dec deg C
VP (exp database): 6.77E-01 mm Hg (9.03E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.944e+004
log Kow used: 0.16 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2.8e+004 mg/L (18 deg C)
Exper. Ref: BOULIN,CH & SIMON,LJ (1920)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 43569 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.60E-006 atm-m3/mole (2.64E-001 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 4.00E-06 atm-m3/mole (4.05E-001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.491E-006 atm-m3/mole (1.511E-001 Pa-m3/mole)
VP: 0.624 mm Hg (source: MPBPVP)
WS: 6.94E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.16 (KowWin est)
Log Kaw used: -3.786 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.946
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6875
Biowin2 (Non-Linear Model) : 0.7717
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9204 (weeks )
Biowin4 (Primary Survey Model) : 3.6658 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3377
Biowin6 (MITI Non-Linear Model): 0.2541
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6769
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): 90.3 Pa (0.677 mm Hg)
Log Koa (Koawin est ): 3.946
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.32E-008
Octanol/air (Koa) model: 2.17E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.2E-006
Mackay model : 2.66E-006
Octanol/air (Koa) model: 1.73E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.1904 E-12 cm3/molecule-sec
Half-Life = 56.176 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.93E-006 (Junge-Pankow, Mackay avg)
1.73E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.491 L/kg (MCI method)
Log Koc: 0.929 (MCI method)
Koc : 14.96 L/kg (Kow method)
Log Koc: 1.175 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3210 days (HL = 0.04775 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.003 (BCF = 0.9941)
Log BAF Arnot-Gobas method (upper trophic) = -0.003 (BAF = 0.9941)
log Kow used: 0.16 (estimated)
Volatilization from Water:
Henry LC: 4E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 165.5 hours (6.897 days)
Half-Life from Model Lake : 1900 hours (79.17 days)
Removal In Wastewater Treatment:
Total removal: 2.07 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.23 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 7.7 1.35e+003 1000
Water 38 360 1000
Soil 54.3 720 1000
Sediment 0.0831 3.24e+003 0
Persistence Time: 409 hr