SMILES : O=C(OC(C#C)(C(CCC1)C(CC)C)C1)C
CHEM : Cyclohexanol, 1-ethynyl-2-(1-methylpropyl)-, acetate
CAS NUM: 037172-05-7
MOL FOR: C14 H22 O2
MOL WT : 222.33
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 4.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 271.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0042 (Modified Grain method)
Subcooled liquid VP: 0.00893 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.696
log Kow used: 4.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.046 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.16E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.324E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.63 (KowWin est)
Log Kaw used: -2.054 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.684
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6320
Biowin2 (Non-Linear Model) : 0.9010
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6359 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6025 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5534
Biowin6 (MITI Non-Linear Model): 0.5392
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1455
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): 1.19 Pa (0.00893 mm Hg)
Log Koa (Koawin est ): 6.684
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.52E-006
Octanol/air (Koa) model: 1.19E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.1E-005
Mackay model : 0.000202
Octanol/air (Koa) model: 9.49E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.7228 E-12 cm3/molecule-sec
Half-Life = 0.516 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.194 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): 0.000146 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2143
Log Koc: 3.331
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
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
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.867 (BCF = 737)
log Kow used: 4.63 (estimated)
Volatilization from Water:
Henry LC: 0.000216 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 10.42 hours
Half-Life from Model Lake : 185.7 hours (7.738 days)
Removal In Wastewater Treatment:
Total removal: 64.59 percent
Total biodegradation: 0.55 percent
Total sludge adsorption: 60.74 percent
Total to Air: 3.30 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.639 12.4 1000
Water 10.2 900 1000
Soil 78.9 1.8e+003 1000
Sediment 10.3 8.1e+003 0
Persistence Time: 1.09e+003 hr