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CAS Number: 97-45-0

SMILES : O=C(OC(C(=CCC1C(=C)C)C)C1)CC

CHEM : 2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, propanoate

MOL FOR: C13 H20 O2

MOL WT : 208.30

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 4.79

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

Boiling Pt (deg C): 262.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 22.85 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0139 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.86 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 3.245

log Kow used: 4.79 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 22.461 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 : 1.20E-003 atm-m3/mole (1.22E+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: 1.174E-003 atm-m3/mole (1.190E+002 Pa-m3/mole)

VP: 0.0139 mm Hg (source: MPBPVP)

WS: 3.25 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.79 (KowWin est)

Log Kaw used: -1.309 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.099

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8226

Biowin2 (Non-Linear Model) : 0.9842

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8791 (weeks )

Biowin4 (Primary Survey Model) : 3.7762 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5697

Biowin6 (MITI Non-Linear Model): 0.4368

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4135

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): 1.87 Pa (0.014 mm Hg)

Log Koa (Koawin est ): 6.099

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

Mackay model : 1.61E-006

Octanol/air (Koa) model: 3.08E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.8E-005

Mackay model : 0.000129

Octanol/air (Koa) model: 2.47E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 148.3436 E-12 cm3/molecule-sec

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

Half-Life = 0.865 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):

9.33E-005 (Junge-Pankow, Mackay avg)

2.47E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 940.3 L/kg (MCI method)

Log Koc: 2.973 (MCI method)

Koc : 3228 L/kg (Kow method)

Log Koc: 3.509 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.591E-002 L/mol-sec

Kb Half-Life at pH 8: 309.658 days

Kb Half-Life at pH 7: 8.478 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.825 (BCF = 667.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0872 days (HL = 0.8182 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.512 (BCF = 325.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.513 (BAF = 325.9)

log Kow used: 4.79 (estimated)

Volatilization from Water:

Henry LC: 0.0012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.177 hours

Half-Life from Model Lake : 144.8 hours (6.032 days)

Removal In Wastewater Treatment:

Total removal: 75.29 percent

Total biodegradation: 0.54 percent

Total sludge adsorption: 64.46 percent

Total to Air: 10.29 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0999 0.458 1000

Water 19.2 360 1000

Soil 80 720 1000

Sediment 0.642 3.24e+003 0

Persistence Time: 350 hr

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