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CAS Number: 31773-95-2

SMILES : CC=C1C(C(=COC1O)C(=O)OC)CC(=O)OCCc2cc(c(cc2)O)O


MOL FOR: C19 H22 O8

MOL WT : 378.38

------------------------------ 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) = 1.29

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

Boiling Pt (deg C): 500.91 (Adapted Stein & Brown method)

Melting Pt (deg C): 212.94 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.75E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 2.34E-010 (Modified Grain method)

Subcooled liquid VP: 1.75E-010 mm Hg (25 deg C, Mod-Grain method)

: 2.33E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 4040

log Kow used: 1.29 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.9043e+005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


Vinyl/Allyl Ethers

Vinyl/Allyl Alcohols

Phenols, Poly

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

Bond Method : 1.93E-021 atm-m3/mole (1.96E-016 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: 2.157E-016 atm-m3/mole (2.185E-011 Pa-m3/mole)

VP: 1.75E-012 mm Hg (source: MPBPVP)

WS: 4.04E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.29 (KowWin est)

Log Kaw used: -19.103 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 20.393

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0134

Biowin2 (Non-Linear Model) : 0.9972

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8326 (weeks )

Biowin4 (Primary Survey Model) : 3.8903 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6709

Biowin6 (MITI Non-Linear Model): 0.3319

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6334

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): 2.33E-008 Pa (1.75E-010 mm Hg)

Log Koa (Koawin est ): 20.393

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

Mackay model : 129

Octanol/air (Koa) model: 6.07E+007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 231.3725 E-12 cm3/molecule-sec

Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.555 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 48.687500 E-17 cm3/molecule-sec

Half-Life = 0.024 Days (at 7E11 mol/cm3)

Half-Life = 33.894 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 214.1 L/kg (MCI method)

Log Koc: 2.331 (MCI method)

Koc : 21.83 L/kg (Kow method)

Log Koc: 1.339 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.285E-002 L/mol-sec

Kb Half-Life at pH 8: 351.118 days

Kb Half-Life at pH 7: 9.613 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.519 (BCF = 3.305 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -3.6873 days (HL = 0.0002054 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.110 (BCF = 1.287)

Log BAF Arnot-Gobas method (upper trophic) = 0.110 (BAF = 1.287)

log Kow used: 1.29 (estimated)

Volatilization from Water:

Henry LC: 1.93E-021 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.901E+017 hours (2.459E+016 days)

Half-Life from Model Lake : 6.437E+018 hours (2.682E+017 days)

Removal In Wastewater Treatment:

Total removal: 1.92 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.83 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 2.45e-010 0.374 1000

Water 17.7 360 1000

Soil 82.1 720 1000

Sediment 0.177 3.24e+003 0

Persistence Time: 764 hr

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