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CAS Number: 108-32-7

SMILES : O=C(OCC1C)O1

CHEM : 1,3-Dioxolan-2-one, 4-methyl-

MOL FOR: C4 H6 O3

MOL WT : 102.09

------------------------------ 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) = 0.08

Log Kow (Exper. database match) = -0.41

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 297.49 (Adapted Stein & Brown method)

Melting Pt (deg C): 19.56 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0417 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 5.55 (Mean VP of Antoine & Grain methods)

MP (exp database): -48.8 deg C

BP (exp database): 242 deg C

VP (exp database): 4.50E-02 mm Hg (6.00E+000 Pa) at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 2.582e+005

log Kow used: -0.41 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1.75e+005 mg/L (25 deg C)

Exper. Ref: RIDDICK,JA ET AL. (1986)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.7481e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 3.63E-004 atm-m3/mole (3.68E+001 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 3.45E-08 atm-m3/mole (3.50E-003 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: 2.169E-008 atm-m3/mole (2.198E-003 Pa-m3/mole)

VP: 0.0417 mm Hg (source: MPBPVP)

WS: 2.58E+005 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: -0.41 (exp database)

Log Kaw used: -5.851 (exp database)

Log Koa (KOAWIN v1.10 estimate): 5.441

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6989

Biowin2 (Non-Linear Model) : 0.8262

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9736 (weeks )

Biowin4 (Primary Survey Model) : 3.7004 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4410

Biowin6 (MITI Non-Linear Model): 0.4268

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6759

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): 6 Pa (0.045 mm Hg)

Log Koa (Koawin est ): 5.441

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 5E-007

Octanol/air (Koa) model: 6.78E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.81E-005

Mackay model : 4E-005

Octanol/air (Koa) model: 5.42E-006

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 3.7871 E-12 cm3/molecule-sec

Half-Life = 2.824 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 33.891 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.9E-005 (Junge-Pankow, Mackay avg)

5.42E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5.117 L/kg (MCI method)

Log Koc: 0.709 (MCI method)

Koc : 2.945 L/kg (Kow method)

Log Koc: 0.469 (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) = -1.5709 days (HL = 0.02686 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.039 (BCF = 0.9145)

Log BAF Arnot-Gobas method (upper trophic) = -0.039 (BAF = 0.9145)

log Kow used: -0.41 (expkow database)

Volatilization from Water:

Henry LC: 3.45E-008 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.715E+004 hours (714.5 days)

Half-Life from Model Lake : 1.872E+005 hours (7798 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.662 67.8 1000

Water 34.9 360 1000

Soil 64.3 720 1000

Sediment 0.0715 3.24e+003 0

Persistence Time: 563 hr

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