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CAS Number:

SMILES : CC(C1CCC(O1)(C)C=C)C(=O)CC=C(C)C

CHEM :

MOL FOR: C15 H24 O2

MOL WT : 236.36

------------------------------ 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) = 3.74

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

Boiling Pt (deg C): 294.42 (Adapted Stein & Brown method)

Melting Pt (deg C): 57.58 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00237 (Modified Grain method)

VP (Pa, 25 deg C) : 0.316 (Modified Grain method)

Subcooled liquid VP: 0.00475 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 18.13

log Kow used: 3.74 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 183.31 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

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

Bond Method : 5.62E-007 atm-m3/mole (5.70E-002 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: 4.065E-005 atm-m3/mole (4.119E+000 Pa-m3/mole)

VP: 0.00237 mm Hg (source: MPBPVP)

WS: 18.1 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.74 (KowWin est)

Log Kaw used: -4.639 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.379

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.1106

Biowin2 (Non-Linear Model) : 0.0026

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4336 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3213 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2728

Biowin6 (MITI Non-Linear Model): 0.0905

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.1001

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): 0.633 Pa (0.00475 mm Hg)

Log Koa (Koawin est ): 8.379

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

Mackay model : 4.74E-006

Octanol/air (Koa) model: 5.87E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000171

Mackay model : 0.000379

Octanol/air (Koa) model: 0.00468

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 156.7776 E-12 cm3/molecule-sec

Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.819 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.222 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000275 (Junge-Pankow, Mackay avg)

0.00468 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 507.4 L/kg (MCI method)

Log Koc: 2.705 (MCI method)

Koc : 1255 L/kg (Kow method)

Log Koc: 3.099 (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 = 2.132 (BCF = 135.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0828 days (HL = 0.8264 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.336 (BCF = 216.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.336 (BAF = 216.8)

log Kow used: 3.74 (estimated)

Volatilization from Water:

Henry LC: 5.62E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1603 hours (66.8 days)

Half-Life from Model Lake : 1.762E+004 hours (734.1 days)

Removal In Wastewater Treatment:

Total removal: 19.76 percent

Total biodegradation: 0.24 percent

Total sludge adsorption: 19.50 percent

Total to Air: 0.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0217 0.459 1000

Water 19.3 900 1000

Soil 80.1 1.8e+003 1000

Sediment 0.541 8.1e+003 0

Persistence Time: 1.02e+003 hr

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