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CAS Num: 008008-26-2

SMILES : CC(C)=CCCC(C)=CC(=O)(C)

CHEM : Oils, lime

MOL FOR: C11 H18 O1

MOL WT : 166.27

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

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.66

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

Boiling Pt (deg C): 225.35 (Adapted Stein & Brown method)

Melting Pt (deg C): -14.83 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.152 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 20.2 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 47.5

log Kow used: 3.66 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 57.921 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 : 2.75E-004 atm-m3/mole (2.78E+001 Pa-m3/mole)

Group Method: 3.08E-005 atm-m3/mole (3.12E+000 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: 7.001E-004 atm-m3/mole (7.094E+001 Pa-m3/mole)

VP: 0.152 mm Hg (source: MPBPVP)

WS: 47.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.66 (KowWin est)

Log Kaw used: -1.949 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.609

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6752

Biowin2 (Non-Linear Model) : 0.5485

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8093 (weeks )

Biowin4 (Primary Survey Model) : 3.5856 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4481

Biowin6 (MITI Non-Linear Model): 0.3901

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0308

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): 19.1 Pa (0.143 mm Hg)

Log Koa (Koawin est ): 5.609

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

Mackay model : 1.57E-007

Octanol/air (Koa) model: 9.98E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.68E-006

Mackay model : 1.26E-005

Octanol/air (Koa) model: 7.98E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 167.9176 E-12 cm3/molecule-sec

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

Half-Life = 0.764 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 62.963127 E-17 cm3/molecule-sec

Half-Life = 0.018 Days (at 7E11 mol/cm3)

Half-Life = 26.210 Min

Fraction sorbed to airborne particulates (phi):

9.14E-006 (Junge-Pankow, Mackay avg)

7.98E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 223 L/kg (MCI method)

Log Koc: 2.348 (MCI method)

Koc : 1397 L/kg (Kow method)

Log Koc: 3.145 (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 = 2.085 (BCF = 121.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2093 days (HL = 1.619 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.453 (BCF = 284.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.454 (BAF = 284.3)

log Kow used: 3.66 (estimated)

Volatilization from Water:

Henry LC: 3.08E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 25.83 hours (1.076 days)

Half-Life from Model Lake : 389.9 hours (16.24 days)

Removal In Wastewater Treatment:

Total removal: 18.47 percent

Total biodegradation: 0.21 percent

Total sludge adsorption: 16.87 percent

Total to Air: 1.38 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0423 0.34 1000

Water 25.2 360 1000

Soil 74.5 720 1000

Sediment 0.26 3.24e+003 0

Persistence Time: 431 hr

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