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CAS Number: 141947-42-4
SMILES : CCCCCCCC(C=CC#CC#CC(C=C)O)OO
CHEM :
MOL FOR: C17 H24 O3
MOL WT : 276.38
------------------------------ 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) = 4.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 392.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 162.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.15E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.54E-006 (Modified Grain method)
Subcooled liquid VP: 2.99E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.99E-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): 6.761
log Kow used: 4.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.70063 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Peroxy Acids
Propargyl Alcohols
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.20E-010 atm-m3/mole (5.27E-005 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: 6.186E-010 atm-m3/mole (6.268E-005 Pa-m3/mole)
VP: 1.15E-008 mm Hg (source: MPBPVP)
WS: 6.76 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.57 (KowWin est)
Log Kaw used: -7.672 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.242
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8831
Biowin2 (Non-Linear Model) : 0.8855
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0467 (weeks )
Biowin4 (Primary Survey Model) : 3.8475 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2776
Biowin6 (MITI Non-Linear Model): 0.1290
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0282
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): 3.99E-005 Pa (2.99E-007 mm Hg)
Log Koa (Koawin est ): 12.242
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0753
Octanol/air (Koa) model: 0.429
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.731
Mackay model : 0.858
Octanol/air (Koa) model: 0.972
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 186.2525 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 196.1325 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.689 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.654 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.774750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.343500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 15.497 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 11.736 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.794 (Junge-Pankow, Mackay avg)
0.972 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.287E+004 L/kg (MCI method)
Log Koc: 4.359 (MCI method)
Koc : 1100 L/kg (Kow method)
Log Koc: 3.041 (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 = 2.684 (BCF = 483.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3657 days (HL = 0.4308 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.241 (BCF = 174.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.242 (BAF = 174.4)
log Kow used: 4.57 (estimated)
Volatilization from Water:
Henry LC: 5.2E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.872E+006 hours (7.799E+004 days)
Half-Life from Model Lake : 2.042E+007 hours (8.508E+005 days)
Removal In Wastewater Treatment:
Total removal: 59.66 percent
Total biodegradation: 0.55 percent
Total sludge adsorption: 59.11 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 0.0272 1.27 1000
Water 15.5 360 1000
Soil 74.2 720 1000
Sediment 10.2 3.24e+003 0
Persistence Time: 744 hr