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CAS Number: 142465-54-1
SMILES : CCC(C#CC#CCC1C(O1)CCCCCC=C)OC(=O)C
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) = 5.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 371.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 144.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.54E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000339 (Modified Grain method)
Subcooled liquid VP: 4.1E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00547 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1934
log Kow used: 5.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.29929 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.20E-007 atm-m3/mole (4.26E-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: 5.226E-006 atm-m3/mole (5.295E-001 Pa-m3/mole)
VP: 2.54E-006 mm Hg (source: MPBPVP)
WS: 0.193 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.61 (KowWin est)
Log Kaw used: -4.765 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.375
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4304
Biowin2 (Non-Linear Model) : 0.3463
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6624 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6306 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4972
Biowin6 (MITI Non-Linear Model): 0.2510
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4660
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): 0.00547 Pa (4.1E-005 mm Hg)
Log Koa (Koawin est ): 10.375
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000549
Octanol/air (Koa) model: 0.00582
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0194
Mackay model : 0.0421
Octanol/air (Koa) model: 0.318
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 110.3422 E-12 cm3/molecule-sec
Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.163 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.206000 E-17 cm3/molecule-sec
Half-Life = 0.950 Days (at 7E11 mol/cm3)
Half-Life = 22.806 Hrs
Fraction sorbed to airborne particulates (phi):
0.0307 (Junge-Pankow, Mackay avg)
0.318 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9831 L/kg (MCI method)
Log Koc: 3.993 (MCI method)
Koc : 7447 L/kg (Kow method)
Log Koc: 3.872 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.069E-002 L/mol-sec
Kb Half-Life at pH 8: 261.386 days
Kb Half-Life at pH 7: 7.156 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Total Ka (acid-catalyzed) at 25 deg C : 4.452E-003 L/mol-sec
Ka Half-Life at pH 7: 49.333 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.367 (BCF = 2326 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5830 days (HL = 0.2612 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.013 (BCF = 103.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.014 (BAF = 103.3)
log Kow used: 5.61 (estimated)
Volatilization from Water:
Henry LC: 4.2E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2426 hours (101.1 days)
Half-Life from Model Lake : 2.661E+004 hours (1109 days)
Removal In Wastewater Treatment:
Total removal: 89.52 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.76 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 0.083 2.11 1000
Water 15.7 900 1000
Soil 75.4 1.8e+003 1000
Sediment 8.79 8.1e+003 0
Persistence Time: 1.16e+003 hr