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CAS Number: 33123-07-8

SMILES : CC(=CC(=O)O)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C

CHEM :

MOL FOR: C20 H30 O4

MOL WT : 334.46

------------------------------ 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) = 5.59

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

Boiling Pt (deg C): 462.84 (Adapted Stein & Brown method)

Melting Pt (deg C): 195.24 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.82E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 5.09E-007 (Modified Grain method)

Subcooled liquid VP: 2.36E-007 mm Hg (25 deg C, Mod-Grain method)

: 3.14E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.3236

log Kow used: 5.59 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.87603 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 4.76E-011 atm-m3/mole (4.83E-006 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: 5.195E-009 atm-m3/mole (5.264E-004 Pa-m3/mole)

VP: 3.82E-009 mm Hg (source: MPBPVP)

WS: 0.324 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.59 (KowWin est)

Log Kaw used: -8.711 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.301

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3658

Biowin2 (Non-Linear Model) : 0.0198

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7650 (weeks )

Biowin4 (Primary Survey Model) : 3.8295 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4568

Biowin6 (MITI Non-Linear Model): 0.1056

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3873

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): 3.15E-005 Pa (2.36E-007 mm Hg)

Log Koa (Koawin est ): 14.301

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

Mackay model : 0.0953

Octanol/air (Koa) model: 49.1

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.775

Mackay model : 0.884

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 99.2336 E-12 cm3/molecule-sec

Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.293 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec

Half-Life = 0.133 Days (at 7E11 mol/cm3)

Half-Life = 3.200 Hrs

Fraction sorbed to airborne particulates (phi):

0.83 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5.833E+004 L/kg (MCI method)

Log Koc: 4.766 (MCI method)

Koc : 1769 L/kg (Kow method)

Log Koc: 3.248 (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 = 1.000 (BCF = 10 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.7202 days (HL = 52.51 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.968 (BCF = 9300)

Log BAF Arnot-Gobas method (upper trophic) = 5.125 (BAF = 1.332e+005)

log Kow used: 5.59 (estimated)

Volatilization from Water:

Henry LC: 4.76E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.249E+007 hours (9.373E+005 days)

Half-Life from Model Lake : 2.454E+008 hours (1.022E+007 days)

Removal In Wastewater Treatment:

Total removal: 89.31 percent

Total biodegradation: 0.75 percent

Total sludge adsorption: 88.56 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 0.00389 1.43 1000

Water 12 360 1000

Soil 69.3 720 1000

Sediment 18.7 3.24e+003 0

Persistence Time: 926 hr

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