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CAS Num: 027593-23-3
SMILES : O=C1C=CC=C(CCCCC)O1
CHEM : 2H-Pyran-2-one, 6-pentyl-
MOL FOR: C10 H14 O2
MOL WT : 166.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 290.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00325 (Modified Grain method)
VP (Pa, 25 deg C) : 0.433 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 742.4
log Kow used: 2.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 131.19 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.50E-003 atm-m3/mole (1.52E+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: 9.574E-007 atm-m3/mole (9.701E-002 Pa-m3/mole)
VP: 0.00325 mm Hg (source: MPBPVP)
WS: 742 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.27 (KowWin est)
Log Kaw used: -1.212 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.482
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9510
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2704 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1059 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7780
Biowin6 (MITI Non-Linear Model): 0.8804
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4940
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.433 Pa (0.00325 mm Hg)
Log Koa (Koawin est ): 3.482
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.92E-006
Octanol/air (Koa) model: 7.45E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00025
Mackay model : 0.000554
Octanol/air (Koa) model: 5.96E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 71.7910 E-12 cm3/molecule-sec
Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.788 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec
Half-Life = 0.218 Days (at 7E11 mol/cm3)
Half-Life = 5.224 Hrs
Fraction sorbed to airborne particulates (phi):
0.000402 (Junge-Pankow, Mackay avg)
5.96E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 218.7 L/kg (MCI method)
Log Koc: 2.340 (MCI method)
Koc : 130.4 L/kg (Kow method)
Log Koc: 2.115 (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 = 1.163 (BCF = 14.54 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3546 days (HL = 0.0442 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.928 (BCF = 8.466)
Log BAF Arnot-Gobas method (upper trophic) = 0.928 (BAF = 8.466)
log Kow used: 2.27 (estimated)
Volatilization from Water:
Henry LC: 0.0015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.819 hours
Half-Life from Model Lake : 127.9 hours (5.331 days)
Removal In Wastewater Treatment:
Total removal: 39.36 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 1.80 percent
Total to Air: 37.49 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.993 2.12 1000
Water 30.3 208 1000
Soil 68.5 416 1000
Sediment 0.249 1.87e+003 0
Persistence Time: 173 hr