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CAS Number: 153660-18-5

SMILES : CC(C)c1c(c2c(c(c1)C(=O))C3(CCCC(C3C(=O)O2)(C)C)C(=O))O

CHEM :

MOL FOR: C20 H24 O5

MOL WT : 344.41

------------------------------ 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) = 2.86

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

Boiling Pt (deg C): 494.98 (Adapted Stein & Brown method)

Melting Pt (deg C): 210.26 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.28E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 7.03E-009 (Modified Grain method)

Subcooled liquid VP: 4.89E-009 mm Hg (25 deg C, Mod-Grain method)

: 6.52E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 92.26

log Kow used: 2.86 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 20.194 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Phenols

Aldehydes (Poly)

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

Bond Method : 3.54E-014 atm-m3/mole (3.58E-009 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: 2.593E-013 atm-m3/mole (2.628E-008 Pa-m3/mole)

VP: 5.28E-011 mm Hg (source: MPBPVP)

WS: 92.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.86 (KowWin est)

Log Kaw used: -11.839 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.699

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1296

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1802 (months )

Biowin4 (Primary Survey Model) : 3.6374 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1252

Biowin6 (MITI Non-Linear Model): 0.9450

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1503

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): 6.52E-007 Pa (4.89E-009 mm Hg)

Log Koa (Koawin est ): 14.699

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

Mackay model : 4.6

Octanol/air (Koa) model: 123

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.994

Mackay model : 0.997

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 52.5770 E-12 cm3/molecule-sec

Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.441 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.996 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 123.5 L/kg (MCI method)

Log Koc: 2.092 (MCI method)

Koc : 141.2 L/kg (Kow method)

Log Koc: 2.150 (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 = 1.553 (BCF = 35.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5459 days (HL = 0.02845 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.012 (BCF = 10.28)

Log BAF Arnot-Gobas method (upper trophic) = 1.012 (BAF = 10.28)

log Kow used: 2.86 (estimated)

Volatilization from Water:

Henry LC: 3.54E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.069E+010 hours (1.279E+009 days)

Half-Life from Model Lake : 3.348E+011 hours (1.395E+010 days)

Removal In Wastewater Treatment:

Total removal: 4.66 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 4.55 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 5.17e-005 4.88 1000

Water 14.9 1.44e+003 1000

Soil 84.9 2.88e+003 1000

Sediment 0.123 1.3e+004 0

Persistence Time: 2.35e+003 hr

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