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CAS Number: 90457-82-2

SMILES : CC1(C2CCC1(C(=O)C2=Cc3ccc(cc3)C=C4C5CCC(C4(=O))(C5(C)C)CS(=O)(=O)O)CS

(=O)(=O)O)C

CHEM :

MOL FOR: C28 H34 O8 S2

MOL WT : 562.70

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

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 3.83

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

Boiling Pt (deg C): 757.53 (Adapted Stein & Brown method)

Melting Pt (deg C): 332.90 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.28E-023 (Modified Grain method)

VP (Pa, 25 deg C) : 8.37E-021 (Modified Grain method)

Subcooled liquid VP: 1.94E-019 mm Hg (25 deg C, Mod-Grain method)

: 2.59E-017 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.1507

log Kow used: 3.83 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 973.85 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ketones-acid

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

Bond Method : 2.07E-023 atm-m3/mole (2.09E-018 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: 3.085E-022 atm-m3/mole (3.126E-017 Pa-m3/mole)

VP: 6.28E-023 mm Hg (source: MPBPVP)

WS: 0.151 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.83 (KowWin est)

Log Kaw used: -21.072 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 24.902

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0257

Biowin2 (Non-Linear Model) : 0.7080

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.4474 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.7320 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.2064

Biowin6 (MITI Non-Linear Model): 0.0002

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -2.4808

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): 2.59E-017 Pa (1.94E-019 mm Hg)

Log Koa (Koawin est ): 24.902

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

Mackay model : 1.16E+011

Octanol/air (Koa) model: 1.96E+012

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 = 176.3258 E-12 cm3/molecule-sec

Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.728 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec

Half-Life = 0.042 Days (at 7E11 mol/cm3)

Half-Life = 1.007 Hrs

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 : 2.424E+005 L/kg (MCI method)

Log Koc: 5.384 (MCI method)

Koc : 2721 L/kg (Kow method)

Log Koc: 3.435 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2134 days (HL = 1.635 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.544 (BCF = 350)

Log BAF Arnot-Gobas method (upper trophic) = 2.545 (BAF = 350.4)

log Kow used: 3.83 (estimated)

Volatilization from Water:

Henry LC: 2.07E-023 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.709E+019 hours (2.796E+018 days)

Half-Life from Model Lake : 7.319E+020 hours (3.05E+019 days)

Removal In Wastewater Treatment:

Total removal: 22.95 percent

Total biodegradation: 0.26 percent

Total sludge adsorption: 22.69 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 0.000274 0.595 1000

Water 1.53 4.32e+003 1000

Soil 63.4 8.64e+003 1000

Sediment 35 3.89e+004 0

Persistence Time: 1.18e+004 hr

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