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CAS Num: 068991-21-9
SMILES : C(=C)C(O)(C)CCC=C(C)CCC=C(C)C
CHEM : Oils, baccharis dracunculifolia
MOL FOR: C15 H26 O1
MOL WT : 222.37
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 5.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 291.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000592 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.0789 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 122 @ 3 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.532
log Kow used: 5.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.6761 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.81E-004 atm-m3/mole (1.83E+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: 1.131E-004 atm-m3/mole (1.146E+001 Pa-m3/mole)
VP: 0.000592 mm Hg (source: MPBPVP)
WS: 1.53 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.68 (KowWin est)
Log Kaw used: -2.131 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.811
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4577
Biowin2 (Non-Linear Model) : 0.1333
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4956 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3735 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3484
Biowin6 (MITI Non-Linear Model): 0.1741
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0801
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): 0.0828 Pa (0.000621 mm Hg)
Log Koa (Koawin est ): 7.811
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.62E-005
Octanol/air (Koa) model: 1.59E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00131
Mackay model : 0.00289
Octanol/air (Koa) model: 0.00127
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 208.9768 E-12 cm3/molecule-sec
Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.614 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.175003 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.150 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0021 (Junge-Pankow, Mackay avg)
0.00127 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1332 L/kg (MCI method)
Log Koc: 3.124 (MCI method)
Koc : 4523 L/kg (Kow method)
Log Koc: 3.655 (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 v3.00):
Log BCF from regression-based method = 3.413 (BCF = 2590 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9108 days (HL = 8.142 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.430 (BCF = 2692)
Log BAF Arnot-Gobas method (upper trophic) = 3.786 (BAF = 6116)
log Kow used: 5.68 (estimated)
Volatilization from Water:
Henry LC: 0.000181 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.345 hours
Half-Life from Model Lake : 194.3 hours (8.094 days)
Removal In Wastewater Treatment:
Total removal: 90.25 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 89.14 percent
Total to Air: 0.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0187 0.253 1000
Water 13 900 1000
Soil 86 1.8e+003 1000
Sediment 0.946 8.1e+003 0
Persistence Time: 929 hr