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CAS Number: 34902-57-3
SMILES : O=C1C=CCCCCCCCCCCCCO1
CHEM : (3E)-oxacyclohexadec-3-en-2-one
MOL FOR: C15 H26 O2
MOL WT : 238.37
------------------------------ 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) = 4.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 366.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 26.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.29E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00705 (Modified Grain method)
Subcooled liquid VP: 5.49E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00732 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.859
log Kow used: 4.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 31.842 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-003 atm-m3/mole (1.10E+002 Pa-m3/mole)
Group Method: 1.90E-004 atm-m3/mole (1.92E+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: 8.925E-006 atm-m3/mole (9.043E-001 Pa-m3/mole)
VP: 5.29E-005 mm Hg (source: MPBPVP)
WS: 1.86 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.88 (KowWin est)
Log Kaw used: -1.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.231
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8082
Biowin2 (Non-Linear Model) : 0.9760
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8126 (weeks )
Biowin4 (Primary Survey Model) : 3.7328 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5958
Biowin6 (MITI Non-Linear Model): 0.7282
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5793
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): 0.00732 Pa (5.49E-005 mm Hg)
Log Koa (Koawin est ): 6.231
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00041
Octanol/air (Koa) model: 4.18E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0146
Mackay model : 0.0317
Octanol/air (Koa) model: 3.34E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.3974 E-12 cm3/molecule-sec
Half-Life = 0.377 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.520 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):
0.0232 (Junge-Pankow, Mackay avg)
3.34E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4770 L/kg (MCI method)
Log Koc: 3.679 (MCI method)
Koc : 3621 L/kg (Kow method)
Log Koc: 3.559 (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 = 2.888 (BCF = 772 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0560 days (HL = 0.8791 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.545 (BCF = 350.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.546 (BAF = 351.6)
log Kow used: 4.88 (estimated)
Volatilization from Water:
Henry LC: 0.00019 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.333 hours
Half-Life from Model Lake : 198.5 hours (8.273 days)
Removal In Wastewater Treatment:
Total removal: 74.45 percent
Total biodegradation: 0.63 percent
Total sludge adsorption: 71.87 percent
Total to Air: 1.96 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.826 6.58 1000
Water 18.7 360 1000
Soil 77.7 720 1000
Sediment 2.74 3.24e+003 0
Persistence Time: 443 hr