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CAS Number: 103847-14-9

SMILES : Cc1cc(cc(c1C(=O)OC2CC3(C2(C(=CC4(C3C(C(C4)(C)C)O)O)CO)O)C)O)O

CHEM :

MOL FOR: C23 H30 O8

MOL WT : 434.49

------------------------------ 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) = 1.56

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

Boiling Pt (deg C): 601.96 (Adapted Stein & Brown method)

Melting Pt (deg C): 260.22 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2E-017 (Modified Grain method)

VP (Pa, 25 deg C) : 2.66E-015 (Modified Grain method)

Subcooled liquid VP: 7.46E-015 mm Hg (25 deg C, Mod-Grain method)

: 9.95E-013 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 327.5

log Kow used: 1.56 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 18204 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Vinyl/Allyl Alcohols

Phenols, Poly

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

Bond Method : 4.39E-018 atm-m3/mole (4.44E-013 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: 3.491E-020 atm-m3/mole (3.538E-015 Pa-m3/mole)

VP: 2E-017 mm Hg (source: MPBPVP)

WS: 328 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.56 (KowWin est)

Log Kaw used: -15.746 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 17.306

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5829

Biowin2 (Non-Linear Model) : 0.2068

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.8886 (months )

Biowin4 (Primary Survey Model) : 3.1058 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6760

Biowin6 (MITI Non-Linear Model): 0.1368

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8726

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): 9.95E-013 Pa (7.46E-015 mm Hg)

Log Koa (Koawin est ): 17.306

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

Mackay model : 3.02E+006

Octanol/air (Koa) model: 4.97E+004

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 = 312.6111 E-12 cm3/molecule-sec

Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 24.635 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

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 : 7602 L/kg (MCI method)

Log Koc: 3.881 (MCI method)

Koc : 17.11 L/kg (Kow method)

Log Koc: 1.233 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.230E-003 L/mol-sec

Kb Half-Life at pH 8: 3.525 years

Kb Half-Life at pH 7: 35.253 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.443 (BCF = 2.775 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -3.2611 days (HL = 0.0005481 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.192 (BCF = 1.554)

Log BAF Arnot-Gobas method (upper trophic) = 0.192 (BAF = 1.554)

log Kow used: 1.56 (estimated)

Volatilization from Water:

Henry LC: 4.39E-018 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.78E+014 hours (1.158E+013 days)

Half-Life from Model Lake : 3.033E+015 hours (1.264E+014 days)

Removal In Wastewater Treatment:

Total removal: 1.99 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.90 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 0.00352 0.794 1000

Water 8.86 1.44e+003 1000

Soil 86.1 2.88e+003 1000

Sediment 5.08 1.3e+004 0

Persistence Time: 2.68e+003 hr

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