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CAS Num: 005240-32-4

SMILES : O=C(OC(C#C)(CCCC1)C1)C

CHEM : Cyclohexanol, 1-ethynyl-, acetate

MOL FOR: C10 H14 O2

MOL WT : 166.22

------------------------------ 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) = 2.82

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

Boiling Pt (deg C): 215.88 (Adapted Stein & Brown method)

Melting Pt (deg C): 31.14 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.132 (Modified Grain method)

VP (Pa, 25 deg C) : 17.6 (Modified Grain method)

Subcooled liquid VP: 0.15 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 252.3

log Kow used: 2.82 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 845.27 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 6.95E-005 atm-m3/mole (7.05E+000 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: 1.144E-004 atm-m3/mole (1.159E+001 Pa-m3/mole)

VP: 0.132 mm Hg (source: MPBPVP)

WS: 252 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.82 (KowWin est)

Log Kaw used: -2.546 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.366

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6587

Biowin2 (Non-Linear Model) : 0.9528

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7599 (weeks )

Biowin4 (Primary Survey Model) : 3.6834 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7280

Biowin6 (MITI Non-Linear Model): 0.8550

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0059

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): 20 Pa (0.15 mm Hg)

Log Koa (Koawin est ): 5.366

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

Mackay model : 1.5E-007

Octanol/air (Koa) model: 5.7E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.42E-006

Mackay model : 1.2E-005

Octanol/air (Koa) model: 4.56E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.1074 E-12 cm3/molecule-sec

Half-Life = 0.758 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.098 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec

Half-Life = 382.000 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

8.71E-006 (Junge-Pankow, Mackay avg)

4.56E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 184.5 L/kg (MCI method)

Log Koc: 2.266 (MCI method)

Koc : 262.6 L/kg (Kow method)

Log Koc: 2.419 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec

Kb Half-Life at pH 8: 266.184 days

Kb Half-Life at pH 7: 7.288 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.525 (BCF = 33.48 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4305 days (HL = 0.03711 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.093 (BCF = 12.4)

Log BAF Arnot-Gobas method (upper trophic) = 1.093 (BAF = 12.4)

log Kow used: 2.82 (estimated)

Volatilization from Water:

Henry LC: 6.95E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 12.18 hours

Half-Life from Model Lake : 240.9 hours (10.04 days)

Removal In Wastewater Treatment:

Total removal: 7.76 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.21 percent

Total to Air: 3.43 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.02 18.2 1000

Water 24.2 360 1000

Soil 73.5 720 1000

Sediment 0.218 3.24e+003 0

Persistence Time: 418 hr

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