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CAS Number: 18089-23-1
SMILES : CCCCCCCC=CC(C#CC#CC(=O)C=C)O
CHEM :
MOL FOR: C17 H22 O2
MOL WT : 258.36
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 4.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 374.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 145.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.11E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 8.14E-006 (Modified Grain method)
Subcooled liquid VP: 1.03E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000137 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 19.97
log Kow used: 4.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.8516 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Propargyl Alcohols
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.59E-009 atm-m3/mole (1.61E-004 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: 1.040E-009 atm-m3/mole (1.054E-004 Pa-m3/mole)
VP: 6.11E-008 mm Hg (source: MPBPVP)
WS: 20 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.14 (KowWin est)
Log Kaw used: -7.187 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.327
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8985
Biowin2 (Non-Linear Model) : 0.8639
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0641 (weeks )
Biowin4 (Primary Survey Model) : 3.8513 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4996
Biowin6 (MITI Non-Linear Model): 0.3879
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1979
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): 0.000137 Pa (1.03E-006 mm Hg)
Log Koa (Koawin est ): 11.327
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0218
Octanol/air (Koa) model: 0.0521
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.441
Mackay model : 0.636
Octanol/air (Koa) model: 0.807
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 128.0371 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 135.6371 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.002 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.946 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.181000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.181000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.087 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.363 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.539 (Junge-Pankow, Mackay avg)
0.807 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 890.9 L/kg (MCI method)
Log Koc: 2.950 (MCI method)
Koc : 998.2 L/kg (Kow method)
Log Koc: 2.999 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.400 (BCF = 251 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4409 days (HL = 0.3623 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.144 (BCF = 139.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.144 (BAF = 139.4)
log Kow used: 4.14 (estimated)
Volatilization from Water:
Henry LC: 1.59E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.919E+005 hours (2.466E+004 days)
Half-Life from Model Lake : 6.457E+006 hours (2.69E+005 days)
Removal In Wastewater Treatment:
Total removal: 36.84 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 36.46 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0351 1.02 1000
Water 19.2 360 1000
Soil 80.2 720 1000
Sediment 0.614 3.24e+003 0
Persistence Time: 635 hr