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CAS Number: 21852-80-2
SMILES : CCCCCCCC=CCC#CC#CC(C=C)O
CHEM : (3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol
MOL FOR: C17 H24 O1
MOL WT : 244.38
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 5.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 351.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 125.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.63E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 6.17E-005 (Modified Grain method)
Subcooled liquid VP: 4.62E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000617 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.7481
log Kow used: 5.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.60751 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 : 4.62E-006 atm-m3/mole (4.68E-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: 1.990E-007 atm-m3/mole (2.016E-002 Pa-m3/mole)
VP: 4.63E-007 mm Hg (source: MPBPVP)
WS: 0.748 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.90 (KowWin est)
Log Kaw used: -3.724 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.624
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8984
Biowin2 (Non-Linear Model) : 0.9241
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1174 (weeks )
Biowin4 (Primary Survey Model) : 3.8937 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4728
Biowin6 (MITI Non-Linear Model): 0.3878
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2200
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): 0.000616 Pa (4.62E-006 mm Hg)
Log Koa (Koawin est ): 9.624
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00487
Octanol/air (Koa) model: 0.00103
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.15
Mackay model : 0.28
Octanol/air (Koa) model: 0.0763
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 168.8811 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 176.4811 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.760 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.727 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):
0.215 (Junge-Pankow, Mackay avg)
0.0763 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7474 L/kg (MCI method)
Log Koc: 3.874 (MCI method)
Koc : 5986 L/kg (Kow method)
Log Koc: 3.777 (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 = 3.562 (BCF = 3645 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3404 days (HL = 2.19 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.887 (BCF = 770.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.963 (BAF = 918.1)
log Kow used: 5.90 (estimated)
Volatilization from Water:
Henry LC: 4.62E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 199.7 hours (8.321 days)
Half-Life from Model Lake : 2310 hours (96.24 days)
Removal In Wastewater Treatment:
Total removal: 91.68 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 90.91 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0845 0.851 1000
Water 22.9 360 1000
Soil 72 720 1000
Sediment 4.98 3.24e+003 0
Persistence Time: 483 hr