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CAS Number: 119817-27-5

SMILES : CC(C)c1c(cc2c(c1)C(=O)C(=O)C3C2(CCCC3(C)C)C)O

CHEM :

MOL FOR: C20 H26 O3

MOL WT : 314.43

------------------------------ 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) = 5.21

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

Boiling Pt (deg C): 432.71 (Adapted Stein & Brown method)

Melting Pt (deg C): 181.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.61E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 7.48E-007 (Modified Grain method)

Subcooled liquid VP: 2.37E-007 mm Hg (25 deg C, Mod-Grain method)

: 3.16E-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): 1.369

log Kow used: 5.21 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.1458 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols

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

Bond Method : 1.23E-011 atm-m3/mole (1.25E-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: 1.695E-009 atm-m3/mole (1.718E-004 Pa-m3/mole)

VP: 5.61E-009 mm Hg (source: MPBPVP)

WS: 1.37 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.21 (KowWin est)

Log Kaw used: -9.299 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.509

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4005

Biowin2 (Non-Linear Model) : 0.0318

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0616 (months )

Biowin4 (Primary Survey Model) : 3.0584 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.0565

Biowin6 (MITI Non-Linear Model): 0.0165

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7423

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): 3.16E-005 Pa (2.37E-007 mm Hg)

Log Koa (Koawin est ): 14.509

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

Mackay model : 0.0949

Octanol/air (Koa) model: 79.3

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.774

Mackay model : 0.884

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 89.9021 E-12 cm3/molecule-sec

Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.428 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.829 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 654.5 L/kg (MCI method)

Log Koc: 2.816 (MCI method)

Koc : 3275 L/kg (Kow method)

Log Koc: 3.515 (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 = 3.104 (BCF = 1269 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0324 days (HL = 1.077 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.632 (BCF = 428.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.637 (BAF = 433.1)

log Kow used: 5.21 (estimated)

Volatilization from Water:

Henry LC: 1.23E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.441E+007 hours (3.517E+006 days)

Half-Life from Model Lake : 9.208E+008 hours (3.837E+007 days)

Removal In Wastewater Treatment:

Total removal: 83.33 percent

Total biodegradation: 0.71 percent

Total sludge adsorption: 82.62 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 0.000338 2.86 1000

Water 9.94 1.44e+003 1000

Soil 89.7 2.88e+003 1000

Sediment 0.403 1.3e+004 0

Persistence Time: 2.75e+003 hr

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