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CAS Num: 007779-50-2
SMILES : O=C(OCCCCCCCCCC=CCCC1)C1
CHEM : Oxacycloheptadec-7-en-2-one
MOL FOR: C16 H28 O2
MOL WT : 252.40
------------------------------ 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) = 5.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 378.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 34.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.24E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00299 (Modified Grain method)
Subcooled liquid VP: 2.73E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00364 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.5925
log Kow used: 5.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15.74 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.70E-003 atm-m3/mole (2.74E+002 Pa-m3/mole)
Group Method: 3.01E-004 atm-m3/mole (3.05E+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: 1.256E-005 atm-m3/mole (1.272E+000 Pa-m3/mole)
VP: 2.24E-005 mm Hg (source: MPBPVP)
WS: 0.593 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.37 (KowWin est)
Log Kaw used: -0.957 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.327
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8016
Biowin2 (Non-Linear Model) : 0.9708
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7816 (weeks )
Biowin4 (Primary Survey Model) : 3.7125 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5738
Biowin6 (MITI Non-Linear Model): 0.6936
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6993
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): 0.00364 Pa (2.73E-005 mm Hg)
Log Koa (Koawin est ): 6.327
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000824
Octanol/air (Koa) model: 5.21E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0289
Mackay model : 0.0619
Octanol/air (Koa) model: 4.17E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 73.6093 E-12 cm3/molecule-sec
Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.744 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.375 Hrs
Fraction sorbed to airborne particulates (phi):
0.0454 (Junge-Pankow, Mackay avg)
4.17E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8694 L/kg (MCI method)
Log Koc: 3.939 (MCI method)
Koc : 6758 L/kg (Kow method)
Log Koc: 3.830 (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 = 3.212 (BCF = 1628 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1553 days (HL = 1.43 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.747 (BCF = 559.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.758 (BAF = 573.2)
log Kow used: 5.37 (estimated)
Volatilization from Water:
Henry LC: 0.000301 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.711 hours
Half-Life from Model Lake : 184.6 hours (7.692 days)
Removal In Wastewater Treatment:
Total removal: 86.72 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 84.90 percent
Total to Air: 1.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.139 0.986 1000
Water 17.4 360 1000
Soil 77.9 720 1000
Sediment 4.5 3.24e+003 0
Persistence Time: 442 hr