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CAS Number: 172617-99-1

SMILES : CC(C)CC(c1c(c(c(c(c1O)C(=O))O)C(=O))O)C2(CCC(=O)C2C3C(C3(C)C)CCC(=O)C

)C

CHEM :

MOL FOR: C28 H38 O7

MOL WT : 486.61

------------------------------ 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) = 8.06

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

Boiling Pt (deg C): 630.26 (Adapted Stein & Brown method)

Melting Pt (deg C): 273.44 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.33E-016 (Modified Grain method)

VP (Pa, 25 deg C) : 1.78E-014 (Modified Grain method)

Subcooled liquid VP: 7.25E-014 mm Hg (25 deg C, Mod-Grain method)

: 9.67E-012 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.0004347

log Kow used: 8.06 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.6228 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aldehydes (Poly)

Phenols, Poly

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

Bond Method : 5.12E-016 atm-m3/mole (5.19E-011 Pa-m3/mole)

Group Method: 4.99E-026 atm-m3/mole (5.06E-021 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: 1.959E-013 atm-m3/mole (1.985E-008 Pa-m3/mole)

VP: 1.33E-016 mm Hg (source: MPBPVP)

WS: 0.000435 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.06 (KowWin est)

Log Kaw used: -13.679 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 21.739

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1330

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.7936 (months )

Biowin4 (Primary Survey Model) : 3.2382 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8177

Biowin6 (MITI Non-Linear Model): 0.3888

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8972

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): 9.67E-012 Pa (7.25E-014 mm Hg)

Log Koa (Koawin est ): 21.739

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

Mackay model : 3.1E+005

Octanol/air (Koa) model: 1.35E+009

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 = 252.3195 E-12 cm3/molecule-sec

Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.509 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

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 : 2016 L/kg (MCI method)

Log Koc: 3.304 (MCI method)

Koc : 6.554E+005 L/kg (Kow method)

Log Koc: 5.816 (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 = 3.605 (BCF = 4028 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3206 days (HL = 0.0478 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.228 (BCF = 1.691)

Log BAF Arnot-Gobas method (upper trophic) = 0.229 (BAF = 1.694)

log Kow used: 8.06 (estimated)

Volatilization from Water:

Henry LC: 5.12E-016 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.523E+012 hours (1.051E+011 days)

Half-Life from Model Lake : 2.752E+013 hours (1.147E+012 days)

Removal In Wastewater Treatment:

Total removal: 94.02 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.24 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 0.019 1.02 1000

Water 12.4 1.44e+003 1000

Soil 87.3 2.88e+003 1000

Sediment 0.258 1.3e+004 0

Persistence Time: 1.9e+003 hr

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