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CAS Number:
SMILES : CCCCC1CCCC(=O)O1
CHEM : (6R)-6-butyloxan-2-one
MOL FOR: C9 H16 O2
MOL WT : 156.23
------------------------------ 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) = 2.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 267.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 8.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0109 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.45 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1201
log Kow used: 2.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 367.59 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.23E-004 atm-m3/mole (4.29E+001 Pa-m3/mole)
Group Method: 1.69E-004 atm-m3/mole (1.71E+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: 1.866E-006 atm-m3/mole (1.890E-001 Pa-m3/mole)
VP: 0.0109 mm Hg (source: MPBPVP)
WS: 1.2E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.08 (KowWin est)
Log Kaw used: -1.762 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.842
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9558
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2925 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1204 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8114
Biowin6 (MITI Non-Linear Model): 0.9129
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3680
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): 1.47 Pa (0.011 mm Hg)
Log Koa (Koawin est ): 3.842
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.05E-006
Octanol/air (Koa) model: 1.71E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.39E-005
Mackay model : 0.000164
Octanol/air (Koa) model: 1.36E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.0205 E-12 cm3/molecule-sec
Half-Life = 0.890 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.678 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000119 (Junge-Pankow, Mackay avg)
1.36E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 120 L/kg (MCI method)
Log Koc: 2.079 (MCI method)
Koc : 102.3 L/kg (Kow method)
Log Koc: 2.010 (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 = 1.037 (BCF = 10.88 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4070 days (HL = 0.03917 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.793 (BCF = 6.207)
Log BAF Arnot-Gobas method (upper trophic) = 0.793 (BAF = 6.207)
log Kow used: 2.08 (estimated)
Volatilization from Water:
Henry LC: 0.000169 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.606 hours
Half-Life from Model Lake : 166 hours (6.915 days)
Removal In Wastewater Treatment:
Total removal: 9.82 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.10 percent
Total to Air: 7.63 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.19 21.4 1000
Water 26.7 208 1000
Soil 69 416 1000
Sediment 0.15 1.87e+003 0
Persistence Time: 245 hr