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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