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CAS Number: 4976-25-4
SMILES : O(c(ccc1C(=O)C)c2c1)C(C2)C(=C)C
CHEM : ETHANONE, 1-[2,3-DIHYDRO-2-(1-METHYLETHENYL)-5-BENZOFURANYL]-, (R)-
MOL FOR: C13 H14 O2
MOL WT : 202.26
------------------------------ 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) = 3.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 297.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 76.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00227 (Modified Grain method)
VP (Pa, 25 deg C) : 0.303 (Modified Grain method)
MP (exp database): < 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 42.93
log Kow used: 3.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 60.343 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.81E-007 atm-m3/mole (5.89E-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: 1.407E-005 atm-m3/mole (1.426E+000 Pa-m3/mole)
VP: 0.00227 mm Hg (source: MPBPVP)
WS: 42.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.51 (KowWin est)
Log Kaw used: -4.624 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.134
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8447
Biowin2 (Non-Linear Model) : 0.9248
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5968 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5423 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4180
Biowin6 (MITI Non-Linear Model): 0.2779
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0526
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): 0.303 Pa (0.00227 mm Hg)
Log Koa (Koawin est ): 8.134
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.91E-006
Octanol/air (Koa) model: 3.34E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000358
Mackay model : 0.000792
Octanol/air (Koa) model: 0.00267
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 85.5715 E-12 cm3/molecule-sec
Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.500 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.000575 (Junge-Pankow, Mackay avg)
0.00267 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 302.1 L/kg (MCI method)
Log Koc: 2.480 (MCI method)
Koc : 1313 L/kg (Kow method)
Log Koc: 3.118 (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 = 1.397 (BCF = 24.95 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1843 days (HL = 1.529 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.348 (BCF = 222.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.348 (BAF = 222.9)
log Kow used: 3.51 (estimated)
Volatilization from Water:
Henry LC: 5.81E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1435 hours (59.78 days)
Half-Life from Model Lake : 1.577E+004 hours (657.1 days)
Removal In Wastewater Treatment:
Total removal: 13.29 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.07 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.122 2.65 1000
Water 20.2 900 1000
Soil 79.3 1.8e+003 1000
Sediment 0.344 8.1e+003 0
Persistence Time: 1e+003 hr