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CAS Number: 108943-47-1
SMILES : O=C1OC(CCCCCCC)CCC1
CHEM : (6S)-6-heptyloxan-2-one
MOL FOR: C12 H22 O2
MOL WT : 198.31
------------------------------ 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) = 3.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 312.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 18.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00099 (Modified Grain method)
VP (Pa, 25 deg C) : 0.132 (Modified Grain method)
MP (exp database): -12 deg C
BP (exp database): 126 @ 1 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 41.54
log Kow used: 3.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.426 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.90E-004 atm-m3/mole (1.00E+002 Pa-m3/mole)
Group Method: 4.77E-004 atm-m3/mole (4.83E+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: 6.219E-006 atm-m3/mole (6.301E-001 Pa-m3/mole)
VP: 0.00099 mm Hg (source: MPBPVP)
WS: 41.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.55 (KowWin est)
Log Kaw used: -1.393 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.943
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9357
Biowin2 (Non-Linear Model) : 0.9978
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1995 (weeks )
Biowin4 (Primary Survey Model) : 4.0597 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8344
Biowin6 (MITI Non-Linear Model): 0.9186
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4460
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): 0.132 Pa (0.00099 mm Hg)
Log Koa (Koawin est ): 4.943
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.27E-005
Octanol/air (Koa) model: 2.15E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00082
Mackay model : 0.00181
Octanol/air (Koa) model: 1.72E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.2596 E-12 cm3/molecule-sec
Half-Life = 0.658 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.894 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00132 (Junge-Pankow, Mackay avg)
1.72E-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 : 665.5 L/kg (Kow method)
Log Koc: 2.823 (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 = 2.009 (BCF = 102.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9895 days (HL = 0.1024 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.593 (BCF = 39.15)
Log BAF Arnot-Gobas method (upper trophic) = 1.593 (BAF = 39.15)
log Kow used: 3.55 (estimated)
Volatilization from Water:
Henry LC: 0.000477 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.165 hours
Half-Life from Model Lake : 152.6 hours (6.359 days)
Removal In Wastewater Treatment:
Total removal: 28.28 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 12.93 percent
Total to Air: 15.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.31 15.8 1000
Water 18.9 360 1000
Soil 78.3 720 1000
Sediment 0.508 3.24e+003 0
Persistence Time: 392 hr