SMILES : O=C(OCCOC(=O)CCCCCCCCCC1)C1
CHEM : 1,4-Dioxacycloheptadecane-5,17-dione
CAS NUM: 000105-95-3
MOL FOR: C15 H26 O4
MOL WT : 270.37
------------------------------ 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) = 4.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 434.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 71.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.38E-007 (Modified Grain method)
Subcooled liquid VP: 1.19E-006 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.719
log Kow used: 4.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 340.27 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.13E-006 atm-m3/mole
Group Method: 1.51E-007 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 9.064E-008 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.71 (KowWin est)
Log Kaw used: -3.893 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.603
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9672
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8821 (weeks )
Biowin4 (Primary Survey Model) : 3.9156 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8517
Biowin6 (MITI Non-Linear Model): 0.9363
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3804
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): 0.000159 Pa (1.19E-006 mm Hg)
Log Koa (Koawin est ): 8.603
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0189
Octanol/air (Koa) model: 9.84E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.406
Mackay model : 0.602
Octanol/air (Koa) model: 0.00781
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.1059 E-12 cm3/molecule-sec
Half-Life = 0.625 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.503 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 879.2
Log Koc: 2.944
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 = 2.928 (BCF = 848.1)
log Kow used: 4.71 (estimated)
Volatilization from Water:
Henry LC: 1.51E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9568 hours (398.7 days)
Half-Life from Model Lake : 6.971E+004 hours (2904 days)
Removal In Wastewater Treatment:
Total removal: 66.44 percent
Total biodegradation: 0.60 percent
Total sludge adsorption: 65.84 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.68 15 1000
Water 18.1 360 1000
Soil 70.2 720 1000
Sediment 11 3.24e+003 0
Persistence Time: 620 hr