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CAS Number: 4437-85-8
SMILES : O=C1OC(CC)CO1
CHEM : 1,3-Dioxolan-2-one, 4-ethyl-
MOL FOR: C5 H8 O3
MOL WT : 116.12
------------------------------ 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) = 0.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 311.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000947 (Modified Grain method)
VP (Pa, 25 deg C) : 0.126 (Modified Grain method)
Subcooled liquid VP: 0.00104 mm Hg (25 deg C, Mod-Grain method)
: 0.138 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.38e+004
log Kow used: 0.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 57739 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.82E-004 atm-m3/mole (4.88E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.281E-009 atm-m3/mole (4.338E-004 Pa-m3/mole)
VP: 0.000947 mm Hg (source: MPBPVP)
WS: 3.38E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.57 (KowWin est)
Log Kaw used: -1.705 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.275
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6923
Biowin2 (Non-Linear Model) : 0.7957
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9426 (weeks )
Biowin4 (Primary Survey Model) : 3.6802 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4487
Biowin6 (MITI Non-Linear Model): 0.4328
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7019
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): 0.139 Pa (0.00104 mm Hg)
Log Koa (Koawin est ): 2.275
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.16E-005
Octanol/air (Koa) model: 4.62E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000781
Mackay model : 0.00173
Octanol/air (Koa) model: 3.7E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.4980 E-12 cm3/molecule-sec
Half-Life = 1.945 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.345 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00125 (Junge-Pankow, Mackay avg)
3.7E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.76 L/kg (MCI method)
Log Koc: 0.989 (MCI method)
Koc : 10.26 L/kg (Kow method)
Log Koc: 1.011 (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) = -1.2815 days (HL = 0.0523 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.064 (BCF = 1.159)
Log BAF Arnot-Gobas method (upper trophic) = 0.064 (BAF = 1.159)
log Kow used: 0.57 (estimated)
Volatilization from Water:
Henry LC: 0.000482 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.409 hours
Half-Life from Model Lake : 116.6 hours (4.86 days)
Removal In Wastewater Treatment:
Total removal: 19.17 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.50 percent
Total to Air: 17.59 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 16.3 46.7 1000
Water 46.3 360 1000
Soil 37.3 720 1000
Sediment 0.104 3.24e+003 0
Persistence Time: 174 hr