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CAS Num: 055297-87-5
SMILES : C=CC(O)C#CC#CC(O)C=CCCCCCCC
CHEM : Falcarindiol
MOL FOR: C17 H24 O2
MOL WT : 260.38
------------------------------ 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) = 4.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 384.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 149.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.24E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.65E-006 (Modified Grain method)
Subcooled liquid VP: 2.3E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.07E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.745
log Kow used: 4.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 26.353 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Propargyl Alcohol-hindered
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.69E-007 atm-m3/mole (1.71E-002 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: 2.435E-009 atm-m3/mole (2.467E-004 Pa-m3/mole)
VP: 1.24E-008 mm Hg (source: MPBPVP)
WS: 1.75 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.77 (KowWin est)
Log Kaw used: -5.161 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.931
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0495
Biowin2 (Non-Linear Model) : 0.9674
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2420 (weeks )
Biowin4 (Primary Survey Model) : 4.0000 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4863
Biowin6 (MITI Non-Linear Model): 0.3909
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1609
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): 3.07E-005 Pa (2.3E-007 mm Hg)
Log Koa (Koawin est ): 9.931
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0978
Octanol/air (Koa) model: 0.00209
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.779
Mackay model : 0.887
Octanol/air (Koa) model: 0.143
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 174.8771 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 182.4771 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.734 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.703 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.205999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 21.206001 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.936 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.833 (Junge-Pankow, Mackay avg)
0.143 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 576.7 L/kg (MCI method)
Log Koc: 2.761 (MCI method)
Koc : 550.4 L/kg (Kow method)
Log Koc: 2.741 (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 = 2.815 (BCF = 652.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3255 days (HL = 0.4727 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.286 (BCF = 193)
Log BAF Arnot-Gobas method (upper trophic) = 2.286 (BAF = 193.1)
log Kow used: 4.77 (estimated)
Volatilization from Water:
Henry LC: 1.69E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5592 hours (233 days)
Half-Life from Model Lake : 6.114E+004 hours (2547 days)
Removal In Wastewater Treatment:
Total removal: 69.10 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 68.48 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 0.0824 0.835 1000
Water 24.8 360 1000
Soil 74.5 720 1000
Sediment 0.548 3.24e+003 0
Persistence Time: 468 hr