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CAS Num: 007111-29-7

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

CHEM : 2-CYCLOHEXEN-1-OL, 2-METHYL-5-(1-METHYLETHENYL)-, ACETATE, (1R-CIS)-

MOL FOR: C12 H18 O2

MOL WT : 194.28

------------------------------ 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) = 4.29

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

Boiling Pt (deg C): 245.13 (Adapted Stein & Brown method)

Melting Pt (deg C): 12.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0353 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 4.7 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 10.06

log Kow used: 4.29 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 72.14 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 : 9.04E-004 atm-m3/mole (9.16E+001 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: 8.970E-004 atm-m3/mole (9.089E+001 Pa-m3/mole)

VP: 0.0353 mm Hg (source: MPBPVP)

WS: 10.1 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.29 (KowWin est)

Log Kaw used: -1.432 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.722

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8292

Biowin2 (Non-Linear Model) : 0.9870

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9101 (weeks )

Biowin4 (Primary Survey Model) : 3.7964 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5620

Biowin6 (MITI Non-Linear Model): 0.4308

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3875

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 4.55 Pa (0.0341 mm Hg)

Log Koa (Koawin est ): 5.722

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

Mackay model : 6.6E-007

Octanol/air (Koa) model: 1.29E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.38E-005

Mackay model : 5.28E-005

Octanol/air (Koa) model: 1.04E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 147.9290 E-12 cm3/molecule-sec

Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.868 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec

Half-Life = 0.026 Days (at 7E11 mol/cm3)

Half-Life = 37.336 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

3.83E-005 (Junge-Pankow, Mackay avg)

1.04E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 493 L/kg (MCI method)

Log Koc: 2.693 (MCI method)

Koc : 1708 L/kg (Kow method)

Log Koc: 3.232 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.069E-002 L/mol-sec

Kb Half-Life at pH 8: 261.386 days

Kb Half-Life at pH 7: 7.156 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.501 (BCF = 316.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2263 days (HL = 0.5939 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.351 (BCF = 224.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.351 (BAF = 224.3)

log Kow used: 4.29 (estimated)

Volatilization from Water:

Henry LC: 0.000904 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.325 hours

Half-Life from Model Lake : 142.2 hours (5.927 days)

Removal In Wastewater Treatment:

Total removal: 56.41 percent

Total biodegradation: 0.36 percent

Total sludge adsorption: 40.36 percent

Total to Air: 15.69 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.109 0.458 1000

Water 21 360 1000

Soil 78.5 720 1000

Sediment 0.408 3.24e+003 0

Persistence Time: 329 hr

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