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CAS Number: 55764-18-6
SMILES : O=C(OC(C(C(C12)CC3)C3)C1)C2
CHEM : 1,5-Methano-3H-cyclopent[c]oxepin-3-one, octahydro-
MOL FOR: C10 H14 O2
MOL WT : 166.22
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 1.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 282.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00455 (Modified Grain method)
VP (Pa, 25 deg C) : 0.607 (Modified Grain method)
Subcooled liquid VP: 0.00491 mm Hg (25 deg C, Mod-Grain method)
: 0.655 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3791
log Kow used: 1.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 189.41 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-004 atm-m3/mole (1.11E+001 Pa-m3/mole)
Group Method: 5.48E-006 atm-m3/mole (5.55E-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: 2.625E-007 atm-m3/mole (2.660E-002 Pa-m3/mole)
VP: 0.00455 mm Hg (source: MPBPVP)
WS: 3.79E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.44 (KowWin est)
Log Kaw used: -2.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.791
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8426
Biowin2 (Non-Linear Model) : 0.9912
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9721 (weeks )
Biowin4 (Primary Survey Model) : 3.8369 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7098
Biowin6 (MITI Non-Linear Model): 0.6980
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5657
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): 0.655 Pa (0.00491 mm Hg)
Log Koa (Koawin est ): 3.791
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.58E-006
Octanol/air (Koa) model: 1.52E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000165
Mackay model : 0.000366
Octanol/air (Koa) model: 1.21E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.2468 E-12 cm3/molecule-sec
Half-Life = 0.873 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.480 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000266 (Junge-Pankow, Mackay avg)
1.21E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 223.3 L/kg (MCI method)
Log Koc: 2.349 (MCI method)
Koc : 45.29 L/kg (Kow method)
Log Koc: 1.656 (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 v3.01):
Log BCF from regression-based method = 0.616 (BCF = 4.127 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1026 days (HL = 0.07895 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.474 (BCF = 2.981)
Log BAF Arnot-Gobas method (upper trophic) = 0.474 (BAF = 2.981)
log Kow used: 1.44 (estimated)
Volatilization from Water:
Henry LC: 5.48E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 139.1 hours (5.794 days)
Half-Life from Model Lake : 1625 hours (67.71 days)
Removal In Wastewater Treatment:
Total removal: 2.26 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 percent
Total to Air: 0.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.71 21 1000
Water 25.8 360 1000
Soil 72.2 720 1000
Sediment 0.267 3.24e+003 0
Persistence Time: 458 hr