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CAS Number: 39156-54-2

SMILES : O=C(OC=1C(=O)C(C)OC=1C)OCC

CHEM : 2,5-dimethyl-4-oxo-4,5-dihydrofuran-3-yl ethyl carbonate

MOL FOR: C9 H12 O5

MOL WT : 200.19

------------------------------ 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) = 2.16

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

Boiling Pt (deg C): 297.18 (Adapted Stein & Brown method)

Melting Pt (deg C): 18.42 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00227 (Modified Grain method)

VP (Pa, 25 deg C) : 0.302 (Modified Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 620.9

log Kow used: 2.16 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 13101 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : Incomplete

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: 9.630E-007 atm-m3/mole (9.758E-002 Pa-m3/mole)

VP: 0.00227 mm Hg (source: MPBPVP)

WS: 621 mg/L (source: WSKOWWIN)

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

Can Not Estimate (can not calculate HenryLC)

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3117

Biowin2 (Non-Linear Model) : 0.0237

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7256 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5269 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2989

Biowin6 (MITI Non-Linear Model): 0.1026

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0137

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): 0.303 Pa (0.00227 mm Hg)

Log Koa (): not available

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

Mackay model : 9.91E-006

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000358

Mackay model : 0.000792

Octanol/air (Koa) model: not available

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 4.8445 E-12 cm3/molecule-sec

Half-Life = 2.208 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 26.494 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000575 (Junge-Pankow, Mackay avg)

not available (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 98.99 L/kg (Kow method)

Log Koc: 1.996 (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 = 1.094 (BCF = 12.42 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8169 days (HL = 0.1524 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.079 (BCF = 11.98)

Log BAF Arnot-Gobas method (upper trophic) = 1.079 (BAF = 11.98)

log Kow used: 2.16 (estimated)

Volatilization from Water:

Henry LC: 9.63E-007 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 861.6 hours (35.9 days)

Half-Life from Model Lake : 9518 hours (396.6 days)

Removal In Wastewater Treatment:

Total removal: 2.48 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.32 percent

Total to Air: 0.05 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.02 53 1000

Water 42.1 900 1000

Soil 55.8 1.8e+003 1000

Sediment 0.1 8.1e+003 0

Persistence Time: 702 hr

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