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CAS Number: 1725-04-8
SMILES : O=C(OCCCCCC1)CCCCCC1
CHEM : OXACYCLOTETRADECAN-2-ONE
MOL FOR: C13 H24 O2
MOL WT : 212.34
------------------------------ 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) = 5.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 338.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000241 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0321 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.447
log Kow used: 5.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 152.04 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.31E-003 atm-m3/mole (1.33E+002 Pa-m3/mole)
Group Method: 4.06E-004 atm-m3/mole (4.11E+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: 4.653E-005 atm-m3/mole (4.715E+000 Pa-m3/mole)
VP: 0.000241 mm Hg (source: MPBPVP)
WS: 1.45 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.17 (KowWin est)
Log Kaw used: -1.271 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.441
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8206
Biowin2 (Non-Linear Model) : 0.9833
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8701 (weeks )
Biowin4 (Primary Survey Model) : 3.7703 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6609
Biowin6 (MITI Non-Linear Model): 0.8429
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4322
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): 0.0321 Pa (0.000241 mm Hg)
Log Koa (Koawin est ): 6.441
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.34E-005
Octanol/air (Koa) model: 6.78E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00336
Mackay model : 0.00741
Octanol/air (Koa) model: 5.42E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.3247 E-12 cm3/molecule-sec
Half-Life = 0.655 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.862 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00539 (Junge-Pankow, Mackay avg)
5.42E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1436 L/kg (MCI method)
Log Koc: 3.157 (MCI method)
Koc : 5238 L/kg (Kow method)
Log Koc: 3.719 (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 = 3.079 (BCF = 1200 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0976 days (HL = 0.7987 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.507 (BCF = 321.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.510 (BAF = 323.3)
log Kow used: 5.17 (estimated)
Volatilization from Water:
Henry LC: 0.000406 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.588 hours
Half-Life from Model Lake : 161.3 hours (6.722 days)
Removal In Wastewater Treatment:
Total removal: 83.17 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 80.33 percent
Total to Air: 2.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.06 15.7 1000
Water 18.1 360 1000
Soil 79 720 1000
Sediment 0.874 3.24e+003 0
Persistence Time: 416 hr