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CAS Number: 55107-03-4
SMILES : O=C(CCCCC)Cc1ccco1
CHEM : 1-(2-furyl)-2-heptanone
MOL FOR: C11 H16 O2
MOL WT : 180.25
------------------------------ 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) = 2.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 251.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 39.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0182 (Modified Grain method)
VP (Pa, 25 deg C) : 2.42 (Modified Grain method)
Subcooled liquid VP: 0.0247 mm Hg (25 deg C, Mod-Grain method)
: 3.29 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 220.1
log Kow used: 2.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 236.93 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.24E-005 atm-m3/mole (1.26E+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: 1.961E-005 atm-m3/mole (1.987E+000 Pa-m3/mole)
VP: 0.0182 mm Hg (source: MPBPVP)
WS: 220 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.81 (KowWin est)
Log Kaw used: -3.295 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.105
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8317
Biowin2 (Non-Linear Model) : 0.9181
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0019 (weeks )
Biowin4 (Primary Survey Model) : 3.7660 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4607
Biowin6 (MITI Non-Linear Model): 0.5321
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2572
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): 3.29 Pa (0.0247 mm Hg)
Log Koa (Koawin est ): 6.105
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.11E-007
Octanol/air (Koa) model: 3.13E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.29E-005
Mackay model : 7.29E-005
Octanol/air (Koa) model: 2.5E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 109.4080 E-12 cm3/molecule-sec
Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.173 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.29E-005 (Junge-Pankow, Mackay avg)
2.5E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 586.6 L/kg (MCI method)
Log Koc: 2.768 (MCI method)
Koc : 473.1 L/kg (Kow method)
Log Koc: 2.675 (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 = 1.519 (BCF = 33.04 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6571 days (HL = 0.2202 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.581 (BCF = 38.1)
Log BAF Arnot-Gobas method (upper trophic) = 1.581 (BAF = 38.1)
log Kow used: 2.81 (estimated)
Volatilization from Water:
Henry LC: 1.24E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 64.76 hours (2.698 days)
Half-Life from Model Lake : 819.1 hours (34.13 days)
Removal In Wastewater Treatment:
Total removal: 5.02 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.23 percent
Total to Air: 0.67 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.252 2.35 1000
Water 24.6 360 1000
Soil 74.6 720 1000
Sediment 0.552 3.24e+003 0
Persistence Time: 453 hr