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CAS Number: 100347-96-4

SMILES : O=C1C(=C(C)C)CC2C(CCC(=O)C)C2(C)C1

CHEM :

MOL FOR: C15 H22 O2

MOL WT : 234.34

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 3.31

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

Boiling Pt (deg C): 324.41 (Adapted Stein & Brown method)

Melting Pt (deg C): 101.25 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000187 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0249 (Modified Grain method)

Subcooled liquid VP: 0.00103 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 42.83

log Kow used: 3.31 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 25.217 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 7.20E-008 atm-m3/mole (7.30E-003 Pa-m3/mole)

Group Method: 3.62E-009 atm-m3/mole (3.67E-004 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: 1.346E-006 atm-m3/mole (1.364E-001 Pa-m3/mole)

VP: 0.000187 mm Hg (source: MPBPVP)

WS: 42.8 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.31 (KowWin est)

Log Kaw used: -5.531 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.841

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4657

Biowin2 (Non-Linear Model) : 0.0498

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4242 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3118 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4829

Biowin6 (MITI Non-Linear Model): 0.2645

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7094

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): 0.137 Pa (0.00103 mm Hg)

Log Koa (Koawin est ): 8.841

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

Mackay model : 2.18E-005

Octanol/air (Koa) model: 0.00017

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000788

Mackay model : 0.00174

Octanol/air (Koa) model: 0.0134

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 107.0381 E-12 cm3/molecule-sec

Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.199 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec

Half-Life = 0.024 Days (at 7E11 mol/cm3)

Half-Life = 34.337 Min

Fraction sorbed to airborne particulates (phi):

0.00127 (Junge-Pankow, Mackay avg)

0.0134 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 274.5 L/kg (MCI method)

Log Koc: 2.439 (MCI method)

Koc : 1403 L/kg (Kow method)

Log Koc: 3.147 (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 = 1.852 (BCF = 71.12 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1154 days (HL = 1.304 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.191 (BCF = 155.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.191 (BAF = 155.4)

log Kow used: 3.31 (estimated)

Volatilization from Water:

Henry LC: 3.62E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.476E+005 hours (1.032E+004 days)

Half-Life from Model Lake : 2.701E+006 hours (1.125E+005 days)

Removal In Wastewater Treatment:

Total removal: 9.38 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 9.23 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 0.0124 0.462 1000

Water 17.5 900 1000

Soil 82.2 1.8e+003 1000

Sediment 0.272 8.1e+003 0

Persistence Time: 1.23e+003 hr

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