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CAS Number: 32580-72-6

SMILES : CCOC(=O)C=Cc1c(C(C)C)cc(C(C)C)cc1


MOL FOR: C17 H24 O2

MOL WT : 260.38

------------------------------ 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) = 5.76

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

Boiling Pt (deg C): 329.07 (Adapted Stein & Brown method)

Melting Pt (deg C): 72.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000146 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0194 (Modified Grain method)

Subcooled liquid VP: 0.000411 mm Hg (25 deg C, Mod-Grain method)

: 0.0549 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.2494

log Kow used: 5.76 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.4825 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 2.08E-005 atm-m3/mole (2.11E+000 Pa-m3/mole)

Group Method: 5.73E-006 atm-m3/mole (5.81E-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: 2.006E-004 atm-m3/mole (2.032E+001 Pa-m3/mole)

VP: 0.000146 mm Hg (source: MPBPVP)

WS: 0.249 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.76 (KowWin est)

Log Kaw used: -3.070 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.830

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9071

Biowin2 (Non-Linear Model) : 0.9895

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6143 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5640 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3502

Biowin6 (MITI Non-Linear Model): 0.2542

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0400

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): 0.0548 Pa (0.000411 mm Hg)

Log Koa (Koawin est ): 8.830

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

Mackay model : 5.47E-005

Octanol/air (Koa) model: 0.000166

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00197

Mackay model : 0.00436

Octanol/air (Koa) model: 0.0131

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 36.2689 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 38.9289 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 3.539 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 3.297 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.00317 (Junge-Pankow, Mackay avg)

0.0131 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 9318 L/kg (MCI method)

Log Koc: 3.969 (MCI method)

Koc : 1.111E+004 L/kg (Kow method)

Log Koc: 4.046 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.133E-002 L/mol-sec

Kb Half-Life at pH 8: 1.939 years

Kb Half-Life at pH 7: 19.386 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 3.468 (BCF = 2934 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0541 days (HL = 1.133 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.626 (BCF = 422.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.643 (BAF = 439.1)

log Kow used: 5.76 (estimated)

Volatilization from Water:

Henry LC: 5.73E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 166.5 hours (6.939 days)

Half-Life from Model Lake : 1952 hours (81.33 days)

Removal In Wastewater Treatment:

Total removal: 90.80 percent

Total biodegradation: 0.76 percent

Total sludge adsorption: 90.03 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.222 5.57 1000

Water 15.7 900 1000

Soil 75.9 1.8e+003 1000

Sediment 8.23 8.1e+003 0

Persistence Time: 1.14e+003 hr

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