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CAS Num: 032539-85-8
SMILES : O=C(OC(CCCCC1)C)CCCCCCC1
CHEM : OXACYCLOPENTADECAN-2-ONE, 15-METHYL-
MOL FOR: C15 H28 O2
MOL WT : 240.39
------------------------------ 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) = 6.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 360.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.61E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0101 (Modified Grain method)
Subcooled liquid VP: 7.62E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0102 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1715
log Kow used: 6.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 24.326 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.32E-003 atm-m3/mole (2.35E+002 Pa-m3/mole)
Group Method: 1.34E-003 atm-m3/mole (1.36E+002 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: 1.404E-004 atm-m3/mole (1.422E+001 Pa-m3/mole)
VP: 7.61E-005 mm Hg (source: MPBPVP)
WS: 0.172 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.08 (KowWin est)
Log Kaw used: -1.023 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.103
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8073
Biowin2 (Non-Linear Model) : 0.9753
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8082 (weeks )
Biowin4 (Primary Survey Model) : 3.7299 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5903
Biowin6 (MITI Non-Linear Model): 0.6814
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4723
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): 0.0102 Pa (7.62E-005 mm Hg)
Log Koa (Koawin est ): 7.103
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000295
Octanol/air (Koa) model: 3.11E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0106
Mackay model : 0.0231
Octanol/air (Koa) model: 0.000249
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.8849 E-12 cm3/molecule-sec
Half-Life = 0.538 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.455 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0168 (Junge-Pankow, Mackay avg)
0.000249 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4200 L/kg (MCI method)
Log Koc: 3.623 (MCI method)
Koc : 1.669E+004 L/kg (Kow method)
Log Koc: 4.223 (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 = 3.679 (BCF = 4774 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3674 days (HL = 2.33 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.883 (BCF = 764.5)
Log BAF Arnot-Gobas method (upper trophic) = 3.005 (BAF = 1011)
log Kow used: 6.08 (estimated)
Volatilization from Water:
Henry LC: 0.00134 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.26 hours
Half-Life from Model Lake : 154.7 hours (6.444 days)
Removal In Wastewater Treatment:
Total removal: 92.62 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.99 percent
Total to Air: 0.87 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.83 12.9 1000
Water 16.4 360 1000
Soil 79.7 720 1000
Sediment 2.02 3.24e+003 0
Persistence Time: 413 hr