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CAS Number:
SMILES : CC(C)(O)C=CCC(C)=CCCC(C)(O)C=C
CHEM :
MOL FOR: C15 H26 O2
MOL WT : 238.37
------------------------------ 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) = 4.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 323.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 80.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.47E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000596 (Modified Grain method)
Subcooled liquid VP: 1.52E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00203 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.322
log Kow used: 4.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 299.38 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.54E-006 atm-m3/mole (3.59E-001 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: 3.244E-007 atm-m3/mole (3.287E-002 Pa-m3/mole)
VP: 4.47E-006 mm Hg (source: MPBPVP)
WS: 4.32 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.45 (KowWin est)
Log Kaw used: -3.839 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.289
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2662
Biowin2 (Non-Linear Model) : 0.0214
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2482 (months )
Biowin4 (Primary Survey Model) : 3.1969 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3252
Biowin6 (MITI Non-Linear Model): 0.1171
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5138
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): 0.00203 Pa (1.52E-005 mm Hg)
Log Koa (Koawin est ): 8.289
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00148
Octanol/air (Koa) model: 4.78E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0508
Mackay model : 0.106
Octanol/air (Koa) model: 0.00381
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 178.0147 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 185.6147 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.721 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.691 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.743748 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 44.312500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.629 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.621 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.0783 (Junge-Pankow, Mackay avg)
0.00381 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 90.78 L/kg (MCI method)
Log Koc: 1.958 (MCI method)
Koc : 366.1 L/kg (Kow method)
Log Koc: 2.564 (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 = 2.605 (BCF = 402.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2693 days (HL = 1.859 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.788 (BCF = 613.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.790 (BAF = 616.8)
log Kow used: 4.45 (estimated)
Volatilization from Water:
Henry LC: 3.54E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 256.9 hours (10.71 days)
Half-Life from Model Lake : 2932 hours (122.2 days)
Removal In Wastewater Treatment:
Total removal: 53.43 percent
Total biodegradation: 0.50 percent
Total sludge adsorption: 52.84 percent
Total to Air: 0.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0193 0.438 1000
Water 23.5 1.44e+003 1000
Soil 76.3 2.88e+003 1000
Sediment 0.153 1.3e+004 0
Persistence Time: 1.19e+003 hr