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CAS Number: 139163-34-1
SMILES : C=CCCCCCC1C(O1)CC#CC#CC(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) = 4.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 360.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 138.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.86E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.48E-005 (Modified Grain method)
Subcooled liquid VP: 2.57E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000342 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 10.57
log Kow used: 4.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.8787 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Propargyl Alcohols
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.81E-009 atm-m3/mole (4.88E-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: 5.982E-009 atm-m3/mole (6.061E-004 Pa-m3/mole)
VP: 1.86E-007 mm Hg (source: MPBPVP)
WS: 10.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.47 (KowWin est)
Log Kaw used: -6.706 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.176
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4359
Biowin2 (Non-Linear Model) : 0.0487
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7795 (weeks )
Biowin4 (Primary Survey Model) : 3.5947 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4140
Biowin6 (MITI Non-Linear Model): 0.1616
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3394
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): 0.000343 Pa (2.57E-006 mm Hg)
Log Koa (Koawin est ): 11.176
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00875
Octanol/air (Koa) model: 0.0368
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.24
Mackay model : 0.412
Octanol/air (Koa) model: 0.747
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 138.3960 E-12 cm3/molecule-sec
Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.927 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.406000 E-17 cm3/molecule-sec
Half-Life = 0.476 Days (at 7E11 mol/cm3)
Half-Life = 11.431 Hrs
Fraction sorbed to airborne particulates (phi):
0.326 (Junge-Pankow, Mackay avg)
0.747 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1758 L/kg (MCI method)
Log Koc: 3.245 (MCI method)
Koc : 786.2 L/kg (Kow method)
Log Koc: 2.896 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 4.452E-003 L/mol-sec
Ka Half-Life at pH 7: 49.333 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.613 (BCF = 410.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3398 days (HL = 0.4573 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.261 (BCF = 182.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.261 (BAF = 182.4)
log Kow used: 4.47 (estimated)
Volatilization from Water:
Henry LC: 4.81E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.957E+005 hours (8152 days)
Half-Life from Model Lake : 2.135E+006 hours (8.894E+004 days)
Removal In Wastewater Treatment:
Total removal: 54.44 percent
Total biodegradation: 0.51 percent
Total sludge adsorption: 53.93 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 0.0656 1.6 1000
Water 19.5 360 1000
Soil 79.3 720 1000
Sediment 1.13 3.24e+003 0
Persistence Time: 615 hr