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CAS Number: 133921-58-1
SMILES : CCCCCCCC1C(O1)C(C#CC#CC(C=C)O)O
CHEM :
MOL FOR: C17 H24 O3
MOL WT : 276.38
------------------------------ 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) = 4.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 394.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 163.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.41E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 5.88E-007 (Modified Grain method)
Subcooled liquid VP: 1.16E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.55E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.438
log Kow used: 4.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 247.45 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Propargyl Alcohols
Vinyl/Allyl Alcohols
Propargyl Alcohol-hindered
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.36E-010 atm-m3/mole (2.39E-005 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: 4.665E-010 atm-m3/mole (4.727E-005 Pa-m3/mole)
VP: 4.41E-009 mm Hg (source: MPBPVP)
WS: 3.44 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.32 (KowWin est)
Log Kaw used: -8.016 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.336
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6945
Biowin2 (Non-Linear Model) : 0.4339
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1980 (weeks )
Biowin4 (Primary Survey Model) : 3.9672 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4527
Biowin6 (MITI Non-Linear Model): 0.2094
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1296
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): 1.55E-005 Pa (1.16E-007 mm Hg)
Log Koa (Koawin est ): 12.336
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.194
Octanol/air (Koa) model: 0.532
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.875
Mackay model : 0.939
Octanol/air (Koa) model: 0.977
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 121.0192 E-12 cm3/molecule-sec
Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.061 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.206000 E-17 cm3/molecule-sec
Half-Life = 0.950 Days (at 7E11 mol/cm3)
Half-Life = 22.806 Hrs
Fraction sorbed to airborne particulates (phi):
0.907 (Junge-Pankow, Mackay avg)
0.977 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 138.4 L/kg (MCI method)
Log Koc: 2.141 (MCI method)
Koc : 251.8 L/kg (Kow method)
Log Koc: 2.401 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 2.155E-002 L/mol-sec
Ka Half-Life at pH 7: 10.193 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.517 (BCF = 329.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7008 days (HL = 0.1991 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.914 (BCF = 82.05)
Log BAF Arnot-Gobas method (upper trophic) = 1.914 (BAF = 82.06)
log Kow used: 4.32 (estimated)
Volatilization from Water:
Henry LC: 2.36E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.124E+006 hours (1.718E+005 days)
Half-Life from Model Lake : 4.499E+007 hours (1.875E+006 days)
Removal In Wastewater Treatment:
Total removal: 46.35 percent
Total biodegradation: 0.45 percent
Total sludge adsorption: 45.90 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 0.0339 1.94 1000
Water 20 360 1000
Soil 79.9 720 1000
Sediment 0.145 3.24e+003 0
Persistence Time: 677 hr