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CAS Num: 052210-18-1

SMILES : O=C(OC(C=CC(C(=CCC1)C)C1(C)C)C)C

CHEM : 3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, acetate

MOL FOR: C15 H24 O2

MOL WT : 236.36

------------------------------ 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) = 5.52

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

Boiling Pt (deg C): 287.06 (Adapted Stein & Brown method)

Melting Pt (deg C): 51.09 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00223 (Modified Grain method)

VP (Pa, 25 deg C) : 0.297 (Modified Grain method)

Subcooled liquid VP: 0.00387 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.5409

log Kow used: 5.52 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.8819 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Vinyl/Allyl Esters

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

Bond Method : 2.12E-003 atm-m3/mole (2.14E+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: 1.282E-003 atm-m3/mole (1.299E+002 Pa-m3/mole)

VP: 0.00223 mm Hg (source: MPBPVP)

WS: 0.541 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.52 (KowWin est)

Log Kaw used: -1.062 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.582

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6253

Biowin2 (Non-Linear Model) : 0.8817

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6049 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5823 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4422

Biowin6 (MITI Non-Linear Model): 0.2639

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3112

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): 0.516 Pa (0.00387 mm Hg)

Log Koa (Koawin est ): 6.582

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

Mackay model : 5.81E-006

Octanol/air (Koa) model: 9.38E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00021

Mackay model : 0.000465

Octanol/air (Koa) model: 7.5E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 152.0321 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 159.6321 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.844 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.804 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 56.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 63.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 0.491 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.437 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000337 (Junge-Pankow, Mackay avg)

7.5E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2413 L/kg (MCI method)

Log Koc: 3.383 (MCI method)

Koc : 8181 L/kg (Kow method)

Log Koc: 3.913 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 9.020E-002 L/mol-sec

Kb Half-Life at pH 8: 88.937 days

Kb Half-Life at pH 7: 2.435 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.310 (BCF = 2044 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0310 days (HL = 1.074 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.622 (BCF = 418.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.630 (BAF = 427)

log Kow used: 5.52 (estimated)

Volatilization from Water:

Henry LC: 0.00212 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.993 hours

Half-Life from Model Lake : 150.7 hours (6.277 days)

Removal In Wastewater Treatment:

Total removal: 89.65 percent

Total biodegradation: 0.69 percent

Total sludge adsorption: 84.60 percent

Total to Air: 4.36 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0467 0.38 1000

Water 11.8 900 1000

Soil 86.6 1.8e+003 1000

Sediment 1.59 8.1e+003 0

Persistence Time: 715 hr

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