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CAS Number: 762268-77-9
SMILES : CC(CCOC(=O)C(C)(C)C)CCOC(=O)C(C)(C)C
CHEM :
MOL FOR: C16 H30 O4
MOL WT : 286.42
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 5.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 284.44 (Adapted Stein & Brown method)
Melting Pt (deg C): -3.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00444 (Modified Grain method)
VP (Pa, 25 deg C) : 0.592 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.7599
log Kow used: 5.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.9912 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.42E-006 atm-m3/mole (9.55E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.202E-003 atm-m3/mole (2.231E+002 Pa-m3/mole)
VP: 0.00444 mm Hg (source: MPBPVP)
WS: 0.76 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.02 (KowWin est)
Log Kaw used: -3.414 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.434
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5917
Biowin2 (Non-Linear Model) : 0.9748
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4224 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5855 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8326
Biowin6 (MITI Non-Linear Model): 0.8458
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1076
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.592 Pa (0.00444 mm Hg)
Log Koa (Koawin est ): 8.434
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.07E-006
Octanol/air (Koa) model: 6.67E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000183
Mackay model : 0.000405
Octanol/air (Koa) model: 0.00531
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.6083 E-12 cm3/molecule-sec
Half-Life = 1.008 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.099 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000294 (Junge-Pankow, Mackay avg)
0.00531 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 465.1 L/kg (MCI method)
Log Koc: 2.668 (MCI method)
Koc : 3721 L/kg (Kow method)
Log Koc: 3.571 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.916E-003 L/mol-sec
Kb Half-Life at pH 8: 2.215 years
Kb Half-Life at pH 7: 22.149 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.979 (BCF = 953.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2253 days (HL = 0.05952 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.410 (BCF = 25.71)
Log BAF Arnot-Gobas method (upper trophic) = 1.410 (BAF = 25.71)
log Kow used: 5.02 (estimated)
Volatilization from Water:
Henry LC: 9.42E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 106.9 hours (4.455 days)
Half-Life from Model Lake : 1308 hours (54.51 days)
Removal In Wastewater Treatment:
Total removal: 78.36 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 77.59 percent
Total to Air: 0.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.892 24.2 1000
Water 18.8 900 1000
Soil 79.8 1.8e+003 1000
Sediment 0.481 8.1e+003 0
Persistence Time: 1.01e+003 hr