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CAS Number: 41653-72-9

SMILES : Cc1c(cc2c(c1)C(=CC(=O)C2(C)O)C(C)C)O

CHEM :

MOL FOR: C15 H18 O3

MOL WT : 246.31

------------------------------ 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) = 3.34

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

Boiling Pt (deg C): 383.22 (Adapted Stein & Brown method)

Melting Pt (deg C): 150.97 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.99E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 3.98E-006 (Modified Grain method)

Subcooled liquid VP: 5.73E-007 mm Hg (25 deg C, Mod-Grain method)

: 7.64E-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): 430.7

log Kow used: 3.34 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 139.56 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols

Vinyl/Allyl Ketones

Benzyl Alcohols

Ketone alcohols

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

Bond Method : 2.82E-011 atm-m3/mole (2.85E-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: 2.250E-011 atm-m3/mole (2.280E-006 Pa-m3/mole)

VP: 2.99E-008 mm Hg (source: MPBPVP)

WS: 431 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.34 (KowWin est)

Log Kaw used: -8.938 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.278

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6237

Biowin2 (Non-Linear Model) : 0.2352

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4018 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2879 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2436

Biowin6 (MITI Non-Linear Model): 0.0887

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8500

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): 7.64E-005 Pa (5.73E-007 mm Hg)

Log Koa (Koawin est ): 12.278

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

Mackay model : 0.0393

Octanol/air (Koa) model: 0.466

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.586

Mackay model : 0.759

Octanol/air (Koa) model: 0.974

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 166.0523 E-12 cm3/molecule-sec

Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.773 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec

Half-Life = 0.084 Days (at 7E11 mol/cm3)

Half-Life = 2.015 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.673 (Junge-Pankow, Mackay avg)

0.974 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 226.7 L/kg (MCI method)

Log Koc: 2.355 (MCI method)

Koc : 529.1 L/kg (Kow method)

Log Koc: 2.724 (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 = 1.869 (BCF = 73.96 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7578 days (HL = 0.1747 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.744 (BCF = 55.45)

Log BAF Arnot-Gobas method (upper trophic) = 1.744 (BAF = 55.45)

log Kow used: 3.34 (estimated)

Volatilization from Water:

Henry LC: 2.82E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.258E+007 hours (1.358E+006 days)

Half-Life from Model Lake : 3.555E+008 hours (1.481E+007 days)

Removal In Wastewater Treatment:

Total removal: 9.87 percent

Total biodegradation: 0.16 percent

Total sludge adsorption: 9.72 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 0.000596 0.875 1000

Water 14.2 900 1000

Soil 85.6 1.8e+003 1000

Sediment 0.186 8.1e+003 0

Persistence Time: 1.71e+003 hr

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