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CAS Number: 646-06-0
SMILES : O(CCO1)C1
CHEM : 1,3-Dioxolane
MOL FOR: C3 H6 O2
MOL WT : 74.08
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = -0.31
Log Kow (Exper. database match) = -0.37
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 76.12 (Adapted Stein & Brown method)
Melting Pt (deg C): -75.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 104 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.39E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -95 deg C
BP (exp database): 78 deg C
VP (exp database): 7.90E+01 mm Hg (1.05E+004 Pa) at 20 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.769e+005
log Kow used: -0.37 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.512e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.23E-005 atm-m3/mole (2.26E+000 Pa-m3/mole)
Group Method: 2.13E-005 atm-m3/mole (2.16E+000 Pa-m3/mole)
Exper Database: 2.45E-05 atm-m3/mole (2.48E+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: 3.661E-005 atm-m3/mole (3.709E+000 Pa-m3/mole)
VP: 104 mm Hg (source: MPBPVP)
WS: 2.77E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.37 (exp database)
Log Kaw used: -2.999 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.629
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0176
Biowin2 (Non-Linear Model) : 0.0074
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0181 (weeks )
Biowin4 (Primary Survey Model) : 3.7214 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5539
Biowin6 (MITI Non-Linear Model): 0.7073
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0385
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.05E+004 Pa (79 mm Hg)
Log Koa (Koawin est ): 2.629
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.85E-010
Octanol/air (Koa) model: 1.04E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.03E-008
Mackay model : 2.28E-008
Octanol/air (Koa) model: 8.36E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.1578 E-12 cm3/molecule-sec
Half-Life = 0.959 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.503 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.65E-008 (Junge-Pankow, Mackay avg)
8.36E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.445 L/kg (MCI method)
Log Koc: 0.160 (MCI method)
Koc : 3.461 L/kg (Kow method)
Log Koc: 0.539 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5985 days (HL = 0.02521 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.038 (BCF = 0.9159)
Log BAF Arnot-Gobas method (upper trophic) = -0.038 (BAF = 0.9159)
log Kow used: -0.37 (expkow database)
Volatilization from Water:
Henry LC: 2.45E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 21.45 hours
Half-Life from Model Lake : 306.1 hours (12.76 days)
Removal In Wastewater Treatment:
Total removal: 3.16 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.74 percent
Total to Air: 1.33 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.45 23 1000
Water 46.4 360 1000
Soil 50 720 1000
Sediment 0.0878 3.24e+003 0
Persistence Time: 310 hr