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CAS Number: 20895-17-4
SMILES : O=C(C(C)CC)c1ccco1
CHEM : 1-furan-2-yl-2-methylbutan-1-one
MOL FOR: C9 H12 O2
MOL WT : 152.19
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 203.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 6.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.309 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 41.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 989.8
log Kow used: 2.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3492.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.29E-005 atm-m3/mole (2.32E+000 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: 6.251E-005 atm-m3/mole (6.334E+000 Pa-m3/mole)
VP: 0.309 mm Hg (source: MPBPVP)
WS: 990 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.20 (KowWin est)
Log Kaw used: -3.029 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.229
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6819
Biowin2 (Non-Linear Model) : 0.5974
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8404 (weeks )
Biowin4 (Primary Survey Model) : 3.6059 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4013
Biowin6 (MITI Non-Linear Model): 0.4242
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1411
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): 37.9 Pa (0.284 mm Hg)
Log Koa (Koawin est ): 5.229
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.92E-008
Octanol/air (Koa) model: 4.16E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.86E-006
Mackay model : 6.34E-006
Octanol/air (Koa) model: 3.33E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 43.0494 E-12 cm3/molecule-sec
Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.982 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.6E-006 (Junge-Pankow, Mackay avg)
3.33E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 161.9 L/kg (MCI method)
Log Koc: 2.209 (MCI method)
Koc : 217.6 L/kg (Kow method)
Log Koc: 2.338 (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 v3.00):
Log BCF from regression-based method = 0.530 (BCF = 3.392 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6674 days (HL = 0.2151 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.140 (BCF = 13.81)
Log BAF Arnot-Gobas method (upper trophic) = 1.140 (BAF = 13.81)
log Kow used: 2.20 (estimated)
Volatilization from Water:
Henry LC: 2.29E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 32.8 hours (1.367 days)
Half-Life from Model Lake : 461.3 hours (19.22 days)
Removal In Wastewater Treatment:
Total removal: 3.70 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.36 percent
Total to Air: 1.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.672 5.96 1000
Water 26 360 1000
Soil 73.1 720 1000
Sediment 0.212 3.24e+003 0
Persistence Time: 432 hr