This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 502-44-3
SMILES : O=C(OCCCC1)C1
CHEM : 2-Oxepanone
MOL FOR: C6 H10 O2
MOL WT : 114.15
------------------------------ 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) = 0.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 220.48 (Adapted Stein & Brown method)
Melting Pt (deg C): -21.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.169 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 22.6 (Mean VP of Antoine & Grain methods)
MP (exp database): -18 deg C
BP (exp database): 215 deg C
VP (exp database): 1.35E-01 mm Hg (1.80E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.786e+004
log Kow used: 0.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16914 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.81E-004 atm-m3/mole (1.83E+001 Pa-m3/mole)
Group Method: 3.62E-005 atm-m3/mole (3.67E+000 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: 9.111E-007 atm-m3/mole (9.232E-002 Pa-m3/mole)
VP: 0.169 mm Hg (source: MPBPVP)
WS: 2.79E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.68 (KowWin est)
Log Kaw used: -2.131 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.811
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8674
Biowin2 (Non-Linear Model) : 0.9958
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0871 (weeks )
Biowin4 (Primary Survey Model) : 3.9120 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8149
Biowin6 (MITI Non-Linear Model): 0.9458
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4079
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): 18 Pa (0.135 mm Hg)
Log Koa (Koawin est ): 2.811
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.67E-007
Octanol/air (Koa) model: 1.59E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.02E-006
Mackay model : 1.33E-005
Octanol/air (Koa) model: 1.27E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.4334 E-12 cm3/molecule-sec
Half-Life = 1.663 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.951 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.68E-006 (Junge-Pankow, Mackay avg)
1.27E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 21.51 L/kg (MCI method)
Log Koc: 1.333 (MCI method)
Koc : 17.2 L/kg (Kow method)
Log Koc: 1.236 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9012 days (HL = 0.01255 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.024 (BCF = 1.058)
Log BAF Arnot-Gobas method (upper trophic) = 0.024 (BAF = 1.058)
log Kow used: 0.68 (estimated)
Volatilization from Water:
Henry LC: 3.62E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 18.37 hours
Half-Life from Model Lake : 290 hours (12.08 days)
Removal In Wastewater Treatment:
Total removal: 3.77 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.74 percent
Total to Air: 1.93 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.22 39.9 1000
Water 34.6 360 1000
Soil 61.1 720 1000
Sediment 0.0945 3.24e+003 0
Persistence Time: 363 hr