SMILES : O=C(OC(CCC1C)C(C)C)C1
CHEM : 2-Oxepanone, 4-methyl-7-(1-methylethyl)-
CAS NUM: 000499-54-7
MOL FOR: C10 H18 O2
MOL WT : 170.25
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 270.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 3.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00908 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 525.8
log Kow used: 2.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 326.72 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.62E-004 atm-m3/mole
Group Method: 3.46E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.868E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.42 (KowWin est)
Log Kaw used: -1.639 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.059
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8407
Biowin2 (Non-Linear Model) : 0.9907
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9631 (weeks )
Biowin4 (Primary Survey Model) : 3.8311 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5840
Biowin6 (MITI Non-Linear Model): 0.6144
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3222
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): 1.24 Pa (0.0093 mm Hg)
Log Koa (Koawin est ): 4.059
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.42E-006
Octanol/air (Koa) model: 2.81E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.74E-005
Mackay model : 0.000194
Octanol/air (Koa) model: 2.25E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.7013 E-12 cm3/molecule-sec
Half-Life = 0.781 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.368 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00014 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 194.1
Log Koc: 2.288
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.164 (BCF = 14.57)
log Kow used: 2.42 (estimated)
Volatilization from Water:
Henry LC: 0.000346 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.124 hours
Half-Life from Model Lake : 148 hours (6.167 days)
Removal In Wastewater Treatment:
Total removal: 16.12 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.52 percent
Total to Air: 13.51 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.85 18.7 1000
Water 26.2 360 1000
Soil 69.8 720 1000
Sediment 0.161 3.24e+003 0
Persistence Time: 308 hr