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CAS Number: 64661-54-7

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

CHEM :

MOL FOR: C10 H16 O2

MOL WT : 168.24

------------------------------ 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) = 1.62

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

Boiling Pt (deg C): 240.86 (Adapted Stein & Brown method)

Melting Pt (deg C): 24.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00585 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 0.78 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 8385

log Kow used: 1.62 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3434.4 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Alcohols

a-,b-Ketone alcohol

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

Bond Method : 5.43E-009 atm-m3/mole (5.50E-004 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: 1.544E-007 atm-m3/mole (1.565E-002 Pa-m3/mole)

VP: 0.00585 mm Hg (source: MPBPVP)

WS: 8.39E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.62 (KowWin est)

Log Kaw used: -6.654 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.274

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4904

Biowin2 (Non-Linear Model) : 0.1742

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5928 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4294 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4724

Biowin6 (MITI Non-Linear Model): 0.3783

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3969

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): 0.741 Pa (0.00556 mm Hg)

Log Koa (Koawin est ): 8.274

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

Mackay model : 4.05E-006

Octanol/air (Koa) model: 4.61E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000146

Mackay model : 0.000324

Octanol/air (Koa) model: 0.00368

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 108.1007 E-12 cm3/molecule-sec

Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.187 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec

Half-Life = 0.151 Days (at 7E11 mol/cm3)

Half-Life = 3.634 Hrs

Fraction sorbed to airborne particulates (phi):

0.000235 (Junge-Pankow, Mackay avg)

0.00368 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 40.3 L/kg (Kow method)

Log Koc: 1.605 (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 = 0.736 (BCF = 5.445 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7941 days (HL = 0.1606 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.658 (BCF = 4.548)

Log BAF Arnot-Gobas method (upper trophic) = 0.658 (BAF = 4.548)

log Kow used: 1.62 (estimated)

Volatilization from Water:

Henry LC: 5.43E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.399E+005 hours (5827 days)

Half-Life from Model Lake : 1.526E+006 hours (6.358E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.01 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.92 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 0.0395 1.44 1000

Water 38 900 1000

Soil 61.9 1.8e+003 1000

Sediment 0.0908 8.1e+003 0

Persistence Time: 904 hr

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