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CAS Number: 54440-17-4

SMILES : CC1C(=O)c2ccccc2C1(C)C

CHEM : 2,3,3-trimethyl-2H-inden-1-one

MOL FOR: C12 H14 O1

MOL WT : 174.24

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 3.40

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

Boiling Pt (deg C): 267.71 (Adapted Stein & Brown method)

Melting Pt (deg C): 60.64 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00496 (Modified Grain method)

VP (Pa, 25 deg C) : 0.661 (Modified Grain method)

Subcooled liquid VP: 0.0106 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 73.7

log Kow used: 3.40 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 99.472 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.12E-005 atm-m3/mole (1.13E+000 Pa-m3/mole)

Group Method: 4.25E-006 atm-m3/mole (4.31E-001 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.543E-005 atm-m3/mole (1.563E+000 Pa-m3/mole)

VP: 0.00496 mm Hg (source: MPBPVP)

WS: 73.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.40 (KowWin est)

Log Kaw used: -3.339 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.739

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4875

Biowin2 (Non-Linear Model) : 0.1622

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5795 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4207 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4257

Biowin6 (MITI Non-Linear Model): 0.2968

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4710

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): 1.41 Pa (0.0106 mm Hg)

Log Koa (Koawin est ): 6.739

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

Mackay model : 2.12E-006

Octanol/air (Koa) model: 1.35E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.67E-005

Mackay model : 0.00017

Octanol/air (Koa) model: 0.000108

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 5.9263 E-12 cm3/molecule-sec

Half-Life = 1.805 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 21.658 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000123 (Junge-Pankow, Mackay avg)

0.000108 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 420.6 L/kg (MCI method)

Log Koc: 2.624 (MCI method)

Koc : 1003 L/kg (Kow method)

Log Koc: 3.001 (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 v3.00):

Log BCF from regression-based method = 1.323 (BCF = 21.06 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4650 days (HL = 2.917 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.338 (BCF = 217.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.338 (BAF = 217.9)

log Kow used: 3.40 (estimated)

Volatilization from Water:

Henry LC: 4.25E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 183.2 hours (7.633 days)

Half-Life from Model Lake : 2109 hours (87.88 days)

Removal In Wastewater Treatment:

Total removal: 11.15 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 10.77 percent

Total to Air: 0.22 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.23 43.3 1000

Water 19.2 900 1000

Soil 79.2 1.8e+003 1000

Sediment 0.447 8.1e+003 0

Persistence Time: 1.04e+003 hr

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