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CAS Number: 111264-34-7
SMILES : CCCCCCCC=CC(C#CC#CC(C=C)OC(=O)C)O
CHEM :
MOL FOR: C19 H26 O3
MOL WT : 302.42
------------------------------ 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) = 5.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 394.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 155.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.28E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.71E-006 (Modified Grain method)
Subcooled liquid VP: 2.74E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.65E-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): 0.998
log Kow used: 5.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3774 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Propargyl Alcohols
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.10E-008 atm-m3/mole (1.11E-003 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: 5.104E-009 atm-m3/mole (5.171E-004 Pa-m3/mole)
VP: 1.28E-008 mm Hg (source: MPBPVP)
WS: 0.998 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.37 (KowWin est)
Log Kaw used: -6.347 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.717
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0449
Biowin2 (Non-Linear Model) : 0.9968
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1294 (weeks )
Biowin4 (Primary Survey Model) : 4.0389 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5442
Biowin6 (MITI Non-Linear Model): 0.4513
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1204
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.65E-005 Pa (2.74E-007 mm Hg)
Log Koa (Koawin est ): 11.717
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0821
Octanol/air (Koa) model: 0.128
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.748
Mackay model : 0.868
Octanol/air (Koa) model: 0.911
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 171.0933 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 178.6933 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.750 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.718 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):
0.808 (Junge-Pankow, Mackay avg)
0.911 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3225 L/kg (MCI method)
Log Koc: 3.508 (MCI method)
Koc : 2620 L/kg (Kow method)
Log Koc: 3.418 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.082E-002 L/mol-sec
Kb Half-Life at pH 8: 88.325 days
Kb Half-Life at pH 7: 2.418 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.210 (BCF = 1622 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7030 days (HL = 0.1981 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.909 (BCF = 81.12)
Log BAF Arnot-Gobas method (upper trophic) = 1.909 (BAF = 81.16)
log Kow used: 5.37 (estimated)
Volatilization from Water:
Henry LC: 1.1E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.256E+004 hours (3857 days)
Half-Life from Model Lake : 1.01E+006 hours (4.208E+004 days)
Removal In Wastewater Treatment:
Total removal: 86.41 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 85.67 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 0.0745 0.845 1000
Water 23 360 1000
Soil 74.6 720 1000
Sediment 2.32 3.24e+003 0
Persistence Time: 496 hr