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CAS Number: 141947-41-3
SMILES : CCCCCCCC=CCC#CC=CC(C=C)(O)O
CHEM :
MOL FOR: C17 H26 O2
MOL WT : 262.40
------------------------------ 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) = 6.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 371.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 133.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.66E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 6.21E-006 (Modified Grain method)
Subcooled liquid VP: 5.79E-007 mm Hg (25 deg C, Mod-Grain method)
: 7.71E-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): 0.072
log Kow used: 6.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.4279 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 : 4.01E-007 atm-m3/mole (4.06E-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: 2.235E-007 atm-m3/mole (2.264E-002 Pa-m3/mole)
VP: 4.66E-008 mm Hg (source: MPBPVP)
WS: 0.072 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.38 (KowWin est)
Log Kaw used: -4.785 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.165
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5471
Biowin2 (Non-Linear Model) : 0.3551
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7055 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5848 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3888
Biowin6 (MITI Non-Linear Model): 0.1939
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2282
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): 7.72E-005 Pa (5.79E-007 mm Hg)
Log Koa (Koawin est ): 11.165
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0389
Octanol/air (Koa) model: 0.0359
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.584
Mackay model : 0.757
Octanol/air (Koa) model: 0.742
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 188.3011 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 205.7811 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.682 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.624 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.265500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.352999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.073 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.351 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.67 (Junge-Pankow, Mackay avg)
0.742 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 523.5 L/kg (MCI method)
Log Koc: 2.719 (MCI method)
Koc : 4277 L/kg (Kow method)
Log Koc: 3.631 (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 = 3.876 (BCF = 7510 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5925 days (HL = 3.913 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.021 (BCF = 1049)
Log BAF Arnot-Gobas method (upper trophic) = 3.444 (BAF = 2777)
log Kow used: 6.38 (estimated)
Volatilization from Water:
Henry LC: 4.01E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2367 hours (98.62 days)
Half-Life from Model Lake : 2.596E+004 hours (1081 days)
Removal In Wastewater Treatment:
Total removal: 93.24 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.47 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 0.0372 0.822 1000
Water 19 900 1000
Soil 80.5 1.8e+003 1000
Sediment 0.491 8.1e+003 0
Persistence Time: 1.04e+003 hr