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CAS Number: 17742-46-0

SMILES : CC(=O)Oc1cc(c(c(c1)OC)OC)OC

CHEM :

MOL FOR: C11 H14 O5

MOL WT : 226.23

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 1.10

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

Boiling Pt (deg C): 301.91 (Adapted Stein & Brown method)

Melting Pt (deg C): 79.61 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000532 (Modified Grain method)

VP (Pa, 25 deg C) : 0.071 (Modified Grain method)

Subcooled liquid VP: 0.00176 mm Hg (25 deg C, Mod-Grain method)

: 0.235 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3660

log Kow used: 1.10 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 453.74 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 1.34E-008 atm-m3/mole (1.36E-003 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: 4.327E-008 atm-m3/mole (4.384E-003 Pa-m3/mole)

VP: 0.000532 mm Hg (source: MPBPVP)

WS: 3.66E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.10 (KowWin est)

Log Kaw used: -6.261 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.361

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2098

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6651 (weeks-months)

Biowin4 (Primary Survey Model) : 3.9817 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9866

Biowin6 (MITI Non-Linear Model): 0.9386

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0328

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): 0.235 Pa (0.00176 mm Hg)

Log Koa (Koawin est ): 7.361

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

Mackay model : 1.28E-005

Octanol/air (Koa) model: 5.64E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000462

Mackay model : 0.00102

Octanol/air (Koa) model: 0.000451

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 202.5310 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.634 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000742 (Junge-Pankow, Mackay avg)

0.000451 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 82.29 L/kg (MCI method)

Log Koc: 1.915 (MCI method)

Koc : 38 L/kg (Kow method)

Log Koc: 1.580 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 2.682E+000 L/mol-sec

Kb Half-Life at pH 8: 2.991 days

Kb Half-Life at pH 7: 29.915 days

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.393 (BCF = 2.473 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6621 days (HL = 0.02177 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.171 (BCF = 1.481)

Log BAF Arnot-Gobas method (upper trophic) = 0.171 (BAF = 1.481)

log Kow used: 1.10 (estimated)

Volatilization from Water:

Henry LC: 1.34E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.572E+004 hours (2738 days)

Half-Life from Model Lake : 7.171E+005 hours (2.988E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.90 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.80 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 0.0426 1.27 1000

Water 22.9 900 1000

Soil 76.9 1.8e+003 1000

Sediment 0.134 8.1e+003 0

Persistence Time: 1.07e+003 hr

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