SMILES : O=C1OC(CCCCC)CC=C1
CHEM : 2H-Pyran-2-one, 5,6-dihydro-6-pentyl-, (R)-
CAS NUM: 051154-96-2
MOL FOR: C10 H16 O2
MOL WT : 168.24
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 2.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 285.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 19.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00426 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 614.3
log Kow used: 2.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 98.397 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.63E-004 atm-m3/mole
Group Method: 5.60E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.535E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.35 (KowWin est)
Log Kaw used: -1.969 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.319
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9501
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2659 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1030 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7980
Biowin6 (MITI Non-Linear Model): 0.8825
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4870
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): 0.568 Pa (0.00426 mm Hg)
Log Koa (Koawin est ): 4.319
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.28E-006
Octanol/air (Koa) model: 5.12E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000191
Mackay model : 0.000422
Octanol/air (Koa) model: 4.09E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.6801 E-12 cm3/molecule-sec
Half-Life = 0.472 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.659 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi): 0.000307 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 258.4
Log Koc: 2.412
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.111 (BCF = 12.92)
log Kow used: 2.35 (estimated)
Volatilization from Water:
Henry LC: 5.6E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 24.13 hours (1.005 days)
Half-Life from Model Lake : 271.1 hours (11.3 days)
Removal In Wastewater Treatment:
Total removal: 5.55 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.58 percent
Total to Air: 2.87 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.51 7.71 1000
Water 28.8 208 1000
Soil 69.6 416 1000
Sediment 0.138 1.87e+003 0
Persistence Time: 256 hr