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CAS Number: 56158-55-5

SMILES : COC(=O)C(C(Cc1cc(c(cc1)O)O)(C(=O)OC)O)O

CHEM :

MOL FOR: C13 H16 O8

MOL WT : 300.27

------------------------------ 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) = -0.11

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

Boiling Pt (deg C): 428.37 (Adapted Stein & Brown method)

Melting Pt (deg C): 164.51 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.86E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 5.14E-008 (Modified Grain method)

Subcooled liquid VP: 1.05E-008 mm Hg (25 deg C, Mod-Grain method)

: 1.4E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 5.826e+004

log Kow used: -0.11 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Phenols, Poly

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

Bond Method : 1.56E-014 atm-m3/mole (1.59E-009 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: 2.618E-015 atm-m3/mole (2.652E-010 Pa-m3/mole)

VP: 3.86E-010 mm Hg (source: MPBPVP)

WS: 5.83E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.11 (KowWin est)

Log Kaw used: -12.195 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.085

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2140

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8018 (weeks )

Biowin4 (Primary Survey Model) : 3.8593 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7826

Biowin6 (MITI Non-Linear Model): 0.7866

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4067

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): 1.4E-006 Pa (1.05E-008 mm Hg)

Log Koa (Koawin est ): 12.085

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

Mackay model : 2.14

Octanol/air (Koa) model: 0.299

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.987

Mackay model : 0.994

Octanol/air (Koa) model: 0.96

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 69.5542 E-12 cm3/molecule-sec

Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.845 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.991 (Junge-Pankow, Mackay avg)

0.96 (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 : 1.753 L/kg (Kow method)

Log Koc: 0.244 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.730E-002 L/mol-sec

Kb Half-Life at pH 8: 1.270 years

Kb Half-Life at pH 7: 12.697 years

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

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) = -4.6568 days (HL = 2.204e-005 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.042 (BCF = 0.9078)

Log BAF Arnot-Gobas method (upper trophic) = -0.042 (BAF = 0.9078)

log Kow used: -0.11 (estimated)

Volatilization from Water:

Henry LC: 1.56E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.503E+010 hours (2.71E+009 days)

Half-Life from Model Lake : 7.095E+011 hours (2.956E+010 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 3.27e-005 3.69 1000

Water 30.6 360 1000

Soil 69.4 720 1000

Sediment 0.0688 3.24e+003 0

Persistence Time: 640 hr

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