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CAS Num: 016400-72-9
SMILES : O=C1OC(CCCCCCC)CC=C1
CHEM : 2H-Pyran-2-one, 6-heptyl-5,6-dihydro-
MOL FOR: C12 H20 O2
MOL WT : 196.29
------------------------------ 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) = 3.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 314.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 19.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000898 (Modified Grain method)
VP (Pa, 25 deg C) : 0.12 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 64.91
log Kow used: 3.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.6811 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.64E-004 atm-m3/mole (4.70E+001 Pa-m3/mole)
Group Method: 1.12E-004 atm-m3/mole (1.13E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.573E-006 atm-m3/mole (3.620E-001 Pa-m3/mole)
VP: 0.000898 mm Hg (source: MPBPVP)
WS: 64.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.33 (KowWin est)
Log Kaw used: -1.722 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.052
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9367
Biowin2 (Non-Linear Model) : 0.9979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2039 (weeks )
Biowin4 (Primary Survey Model) : 4.0626 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8134
Biowin6 (MITI Non-Linear Model): 0.8875
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5390
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): 0.12 Pa (0.000898 mm Hg)
Log Koa (Koawin est ): 5.052
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.51E-005
Octanol/air (Koa) model: 2.77E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000904
Mackay model : 0.002
Octanol/air (Koa) model: 2.21E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.5062 E-12 cm3/molecule-sec
Half-Life = 0.419 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.032 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):
0.00145 (Junge-Pankow, Mackay avg)
2.21E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 726.2 L/kg (MCI method)
Log Koc: 2.861 (MCI method)
Koc : 502.8 L/kg (Kow method)
Log Koc: 2.701 (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 = 1.867 (BCF = 73.63 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0453 days (HL = 0.0901 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.514 (BCF = 32.64)
Log BAF Arnot-Gobas method (upper trophic) = 1.514 (BAF = 32.64)
log Kow used: 3.33 (estimated)
Volatilization from Water:
Henry LC: 0.000112 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.754 hours
Half-Life from Model Lake : 213 hours (8.874 days)
Removal In Wastewater Treatment:
Total removal: 14.38 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.29 percent
Total to Air: 4.94 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.894 7.1 1000
Water 21.3 360 1000
Soil 77.3 720 1000
Sediment 0.571 3.24e+003 0
Persistence Time: 429 hr