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CAS Number: 64-67-5
SMILES : O=S(=O)(OCC)OCC
CHEM : Sulfuric acid, diethyl ester
MOL FOR: C4 H10 O4 S1
MOL WT : 154.18
------------------------------ 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) = 1.14
Log Kow (Exper. database match) = 1.14
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 227.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 37.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.241 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 32.2 (Mean VP of Antoine & Grain methods)
MP (exp database): -24 deg C
BP (exp database): 208 deg C
VP (exp database): 2.12E-01 mm Hg (2.83E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7727
log Kow used: 1.14 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 7000 mg/L (20 deg C)
Exper. Ref: MCCORMACK,WB & LAWES,BC (1983)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4491.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.59E-006 atm-m3/mole (4.65E-001 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 6.14E-06 atm-m3/mole (6.22E-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: 6.327E-006 atm-m3/mole (6.411E-001 Pa-m3/mole)
VP: 0.241 mm Hg (source: MPBPVP)
WS: 7.73E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.14 (exp database)
Log Kaw used: -3.600 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.740
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6741
Biowin2 (Non-Linear Model) : 0.6941
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8584 (weeks )
Biowin4 (Primary Survey Model) : 3.6253 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3531
Biowin6 (MITI Non-Linear Model): 0.2636
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7289
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): 28.3 Pa (0.212 mm Hg)
Log Koa (Koawin est ): 4.740
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.06E-007
Octanol/air (Koa) model: 1.35E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.83E-006
Mackay model : 8.49E-006
Octanol/air (Koa) model: 1.08E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.6422 E-12 cm3/molecule-sec
Half-Life = 6.513 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 78.160 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.16E-006 (Junge-Pankow, Mackay avg)
1.08E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 28.2 L/kg (MCI method)
Log Koc: 1.450 (MCI method)
Koc : 52.13 L/kg (Kow method)
Log Koc: 1.717 (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 = 0.419 (BCF = 2.625 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0435 days (HL = 0.09047 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.305 (BCF = 2.016)
Log BAF Arnot-Gobas method (upper trophic) = 0.305 (BAF = 2.016)
log Kow used: 1.14 (expkow database)
Volatilization from Water:
Henry LC: 6.14E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 119.7 hours (4.986 days)
Half-Life from Model Lake : 1410 hours (58.73 days)
Removal In Wastewater Treatment:
Total removal: 2.24 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 0.35 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.37 143 1000
Water 32.4 360 1000
Soil 62.1 720 1000
Sediment 0.0976 3.24e+003 0
Persistence Time: 426 hr