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CAS Number: 105-58-8
SMILES : O=C(OCC)OCC
CHEM : Carbonic acid, diethyl ester
MOL FOR: C5 H10 O3
MOL WT : 118.13
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.22
Log Kow (Exper. database match) = 1.21
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 144.16 (Adapted Stein & Brown method)
Melting Pt (deg C): -95.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 12 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.6E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -43 deg C
BP (exp database): 126 deg C
VP (exp database): 1.08E+01 mm Hg (1.44E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9441
log Kow used: 1.21 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.88e+004 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9397.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-003 atm-m3/mole (1.11E+002 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 8.93E-05 atm-m3/mole (9.05E+000 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: 1.976E-004 atm-m3/mole (2.002E+001 Pa-m3/mole)
VP: 12 mm Hg (source: MPBPVP)
WS: 9.44E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.21 (exp database)
Log Kaw used: -2.438 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.648
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6913
Biowin2 (Non-Linear Model) : 0.7910
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9381 (weeks )
Biowin4 (Primary Survey Model) : 3.6773 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4603
Biowin6 (MITI Non-Linear Model): 0.5033
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): 1.44E+003 Pa (10.8 mm Hg)
Log Koa (Koawin est ): 3.648
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.08E-009
Octanol/air (Koa) model: 1.09E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.52E-008
Mackay model : 1.67E-007
Octanol/air (Koa) model: 8.73E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.3234 E-12 cm3/molecule-sec
Half-Life = 3.218 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 38.621 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.21E-007 (Junge-Pankow, Mackay avg)
8.73E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.556 L/kg (MCI method)
Log Koc: 0.980 (MCI method)
Koc : 23.18 L/kg (Kow method)
Log Koc: 1.365 (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 = 0.465 (BCF = 2.92 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9295 days (HL = 0.1176 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.359 (BCF = 2.284)
Log BAF Arnot-Gobas method (upper trophic) = 0.359 (BAF = 2.284)
log Kow used: 1.21 (expkow database)
Volatilization from Water:
Henry LC: 8.93E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 8.235 hours
Half-Life from Model Lake : 181 hours (7.54 days)
Removal In Wastewater Treatment:
Total removal: 6.26 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 4.42 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 9.27 77.2 1000
Water 39.2 360 1000
Soil 51.4 720 1000
Sediment 0.0876 3.24e+003 0
Persistence Time: 294 hr