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CAS Number: 129280-36-0

SMILES : CC(=CCc1c(c(c(cc1OC)O)CC(=O)c2c(cc(cc2)O)O)OC)C

CHEM :

MOL FOR: C21 H24 O6

MOL WT : 372.42

------------------------------ 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) = 5.23

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

Boiling Pt (deg C): 526.76 (Adapted Stein & Brown method)

Melting Pt (deg C): 225.10 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.77E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 9.03E-011 (Modified Grain method)

Subcooled liquid VP: 9.44E-011 mm Hg (25 deg C, Mod-Grain method)

: 1.26E-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): 0.5851

log Kow used: 5.23 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 12.271 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols, Poly

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

Bond Method : 1.40E-017 atm-m3/mole (1.42E-012 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: 5.670E-013 atm-m3/mole (5.745E-008 Pa-m3/mole)

VP: 6.77E-013 mm Hg (source: MPBPVP)

WS: 0.585 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.23 (KowWin est)

Log Kaw used: -15.242 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 20.472

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2977

Biowin2 (Non-Linear Model) : 0.9965

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2569 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4245 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2344

Biowin6 (MITI Non-Linear Model): 0.0500

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0253

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): 1.26E-008 Pa (9.44E-011 mm Hg)

Log Koa (Koawin est ): 20.472

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

Mackay model : 238

Octanol/air (Koa) model: 7.28E+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 = 290.8857 E-12 cm3/molecule-sec

Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 26.475 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 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 : 3.045E+004 L/kg (MCI method)

Log Koc: 4.484 (MCI method)

Koc : 4.226E+004 L/kg (Kow method)

Log Koc: 4.626 (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 v3.01):

Log BCF from regression-based method = 2.534 (BCF = 342.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6485 days (HL = 0.02246 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.091 (BCF = 12.32)

Log BAF Arnot-Gobas method (upper trophic) = 1.091 (BAF = 12.32)

log Kow used: 5.23 (estimated)

Volatilization from Water:

Henry LC: 1.4E-017 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.071E+013 hours (3.363E+012 days)

Half-Life from Model Lake : 8.804E+014 hours (3.668E+013 days)

Removal In Wastewater Treatment:

Total removal: 83.77 percent

Total biodegradation: 0.72 percent

Total sludge adsorption: 83.05 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 1.24e-006 0.371 1000

Water 8.74 900 1000

Soil 76.3 1.8e+003 1000

Sediment 15 8.1e+003 0

Persistence Time: 2.15e+003 hr

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