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CAS Number: 17471-49-7

SMILES : c(ccc1C(C2(=O))(C)C)cc1C(C2(=O))(C)C


MOL FOR: C14 H16 O2

MOL WT : 216.28

------------------------------ 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) = 2.06

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

Boiling Pt (deg C): 331.61 (Adapted Stein & Brown method)

Melting Pt (deg C): 111.91 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00667 (Modified Grain method)

Subcooled liquid VP: 0.000359 mm Hg (25 deg C, Mod-Grain method)

: 0.0478 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 630.2

log Kow used: 2.06 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 14.459 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 1.81E-008 atm-m3/mole (1.84E-003 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: 2.258E-008 atm-m3/mole (2.288E-003 Pa-m3/mole)

VP: 5E-005 mm Hg (source: MPBPVP)

WS: 630 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.06 (KowWin est)

Log Kaw used: -6.131 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.191

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2767

Biowin2 (Non-Linear Model) : 0.0291

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2970 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2288 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2385

Biowin6 (MITI Non-Linear Model): 0.0861

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5324

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): 0.0479 Pa (0.000359 mm Hg)

Log Koa (Koawin est ): 8.191

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

Mackay model : 6.27E-005

Octanol/air (Koa) model: 3.81E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00226

Mackay model : 0.00499

Octanol/air (Koa) model: 0.00304

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 7.2751 E-12 cm3/molecule-sec

Half-Life = 1.470 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 17.643 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00362 (Junge-Pankow, Mackay avg)

0.00304 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 15.56 L/kg (MCI method)

Log Koc: 1.192 (MCI method)

Koc : 40.36 L/kg (Kow method)

Log Koc: 1.606 (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 = 1.024 (BCF = 10.58 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0595 days (HL = 1.147 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.099 (BCF = 12.55)

Log BAF Arnot-Gobas method (upper trophic) = 1.099 (BAF = 12.55)

log Kow used: 2.06 (estimated)

Volatilization from Water:

Henry LC: 1.81E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.757E+004 hours (1982 days)

Half-Life from Model Lake : 5.191E+005 hours (2.163E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.31 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.21 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 0.184 35.3 1000

Water 32.3 900 1000

Soil 67.5 1.8e+003 1000

Sediment 0.0855 8.1e+003 0

Persistence Time: 1.13e+003 hr

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