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CAS Number: 72962-43-7

SMILES : CC(C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)C(C(C(C)C(C)C)O)O

CHEM :

MOL FOR: C28 H48 O6

MOL WT : 480.69

------------------------------ 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) = 2.53

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

Boiling Pt (deg C): 605.21 (Adapted Stein & Brown method)

Melting Pt (deg C): 261.74 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.48E-017 (Modified Grain method)

VP (Pa, 25 deg C) : 1.98E-015 (Modified Grain method)

Subcooled liquid VP: 5.78E-015 mm Hg (25 deg C, Mod-Grain method)

: 7.71E-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): 6.526

log Kow used: 2.53 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 547.52 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 1.41E-011 atm-m3/mole (1.43E-006 Pa-m3/mole)

Group Method: 1.17E-022 atm-m3/mole (1.19E-017 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.434E-018 atm-m3/mole (1.453E-013 Pa-m3/mole)

VP: 1.48E-017 mm Hg (source: MPBPVP)

WS: 6.53 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.53 (KowWin est)

Log Kaw used: -9.239 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.769

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9599

Biowin2 (Non-Linear Model) : 0.7837

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4928 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5941 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3799

Biowin6 (MITI Non-Linear Model): 0.0236

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.0001

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): 7.71E-013 Pa (5.78E-015 mm Hg)

Log Koa (Koawin est ): 11.769

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

Mackay model : 3.89E+006

Octanol/air (Koa) model: 0.144

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.92

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 72.9602 E-12 cm3/molecule-sec

Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.759 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.92 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8.242E+004 L/kg (MCI method)

Log Koc: 4.916 (MCI method)

Koc : 27.29 L/kg (Kow method)

Log Koc: 1.436 (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 = 1.339 (BCF = 21.81 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4554 days (HL = 0.03505 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.987 (BCF = 9.698)

Log BAF Arnot-Gobas method (upper trophic) = 0.987 (BAF = 9.698)

log Kow used: 2.53 (estimated)

Volatilization from Water:

Henry LC: 1.41E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.104E+007 hours (3.793E+006 days)

Half-Life from Model Lake : 9.932E+008 hours (4.138E+007 days)

Removal In Wastewater Treatment:

Total removal: 3.18 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.08 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 0.0791 3.52 1000

Water 8.51 900 1000

Soil 54.2 1.8e+003 1000

Sediment 37.2 8.1e+003 0

Persistence Time: 1.78e+003 hr

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