SMILES : CC1(C)C(CCC(OCC#C)(OCC#C)CC)C(C)=CCC1
CHEM : 3-Pentanone, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, reaction product
s with 2-propyn-1-ol
CAS NUM: 068611-23-4
MOL FOR: C20 H30 O2
MOL WT : 302.46
------------------------------ 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) = 6.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 351.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 124.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.64E-005 (Modified Grain method)
Subcooled liquid VP: 0.000257 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): 0.02049
log Kow used: 6.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.076423 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Propargyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.38E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.128E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.75 (KowWin est)
Log Kaw used: -2.747 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.497
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4590
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0892 (months )
Biowin4 (Primary Survey Model) : 3.0850 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2573
Biowin6 (MITI Non-Linear Model): 0.0463
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8093
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): 0.0343 Pa (0.000257 mm Hg)
Log Koa (Koawin est ): 9.497
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.75E-005
Octanol/air (Koa) model: 0.000771
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00315
Mackay model : 0.00696
Octanol/air (Koa) model: 0.0581
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 127.1325 E-12 cm3/molecule-sec
Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.010 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.006001 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.372 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.00505 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 4239
Log Koc: 3.627
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 4.496 (BCF = 3.135e+004)
log Kow used: 6.75 (estimated)
Volatilization from Water:
Henry LC: 4.38E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 39.95 hours (1.665 days)
Half-Life from Model Lake : 418.8 hours (17.45 days)
Removal In Wastewater Treatment:
Total removal: 93.70 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.91 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00537 0.486 1000
Water 1.71 1.44e+003 1000
Soil 31.5 2.88e+003 1000
Sediment 66.8 1.3e+004 0
Persistence Time: 4.4e+003 hr