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CAS Number: 60375-16-8
SMILES : CCC1C(O1)C#CC(=O)c2ccc(o2)C=CC(=O)OC
CHEM :
MOL FOR: C15 H14 O5
MOL WT : 274.28
------------------------------ 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) = 1.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 368.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 138.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.5E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000466 (Modified Grain method)
Subcooled liquid VP: 4.88E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0065 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1137
log Kow used: 1.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4184 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Esters
Propargyl Ethers
Propargyl Alcohol-hindered
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.01E-012 atm-m3/mole (4.07E-007 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: 1.111E-009 atm-m3/mole (1.126E-004 Pa-m3/mole)
VP: 3.5E-006 mm Hg (source: MPBPVP)
WS: 1.14E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.38 (KowWin est)
Log Kaw used: -9.785 (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) : 0.4506
Biowin2 (Non-Linear Model) : 0.3343
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7021 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6490 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4631
Biowin6 (MITI Non-Linear Model): 0.1528
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0334
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): 0.00651 Pa (4.88E-005 mm Hg)
Log Koa (Koawin est ): 11.165
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000461
Octanol/air (Koa) model: 0.0359
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0164
Mackay model : 0.0356
Octanol/air (Koa) model: 0.742
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.0829 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 68.7429 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.942 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.867 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.053000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.103000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.088 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.078 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.026 (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 : 211.2 L/kg (MCI method)
Log Koc: 2.325 (MCI method)
Koc : 53.43 L/kg (Kow method)
Log Koc: 1.728 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.199E-002 L/mol-sec
Kb Half-Life at pH 8: 1.831 years
Kb Half-Life at pH 7: 18.310 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Total Ka (acid-catalyzed) at 25 deg C : 1.413E-004 L/mol-sec
Ka Half-Life at pH 7: 1554.540 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = -0.005 (BCF = 0.9882 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8660 days (HL = 0.01361 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.226 (BCF = 1.682)
Log BAF Arnot-Gobas method (upper trophic) = 0.226 (BAF = 1.682)
log Kow used: 1.38 (estimated)
Volatilization from Water:
Henry LC: 4.01E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.418E+008 hours (1.008E+007 days)
Half-Life from Model Lake : 2.638E+009 hours (1.099E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 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 3.25e-005 3.38 1000
Water 14.3 900 1000
Soil 85.5 1.8e+003 1000
Sediment 0.176 8.1e+003 0
Persistence Time: 1.72e+003 hr