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CAS Number: 762268-78-0
SMILES : CCC(CC(CC)COC(=O)C(C)(C)C)COC(=O)C(C)(C)C
CHEM :
MOL FOR: C19 H36 O4
MOL WT : 328.50
------------------------------ 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) = 6.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 319.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 16.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000697 (Modified Grain method)
VP (Pa, 25 deg C) : 0.093 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02745
log Kow used: 6.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.28199 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.20E-005 atm-m3/mole (2.23E+000 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: 1.098E-002 atm-m3/mole (1.112E+003 Pa-m3/mole)
VP: 0.000697 mm Hg (source: MPBPVP)
WS: 0.0274 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.42 (KowWin est)
Log Kaw used: -3.046 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.466
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5717
Biowin2 (Non-Linear Model) : 0.9551
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3294 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5248 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7066
Biowin6 (MITI Non-Linear Model): 0.6976
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3270
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): 0.0929 Pa (0.000697 mm Hg)
Log Koa (Koawin est ): 9.466
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.23E-005
Octanol/air (Koa) model: 0.000718
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00116
Mackay model : 0.00258
Octanol/air (Koa) model: 0.0543
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.9453 E-12 cm3/molecule-sec
Half-Life = 0.671 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.050 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00187 (Junge-Pankow, Mackay avg)
0.0543 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2715 L/kg (MCI method)
Log Koc: 3.434 (MCI method)
Koc : 2.213E+004 L/kg (Kow method)
Log Koc: 4.345 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.370E-003 L/mol-sec
Kb Half-Life at pH 8: 3.448 years
Kb Half-Life at pH 7: 34.480 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.903 (BCF = 7996 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8249 days (HL = 0.1496 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.620 (BCF = 41.72)
Log BAF Arnot-Gobas method (upper trophic) = 1.622 (BAF = 41.85)
log Kow used: 6.42 (estimated)
Volatilization from Water:
Henry LC: 2.2E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 50.08 hours (2.087 days)
Half-Life from Model Lake : 698.3 hours (29.1 days)
Removal In Wastewater Treatment:
Total removal: 93.31 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.53 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.645 16.1 1000
Water 16.3 900 1000
Soil 80.8 1.8e+003 1000
Sediment 2.24 8.1e+003 0
Persistence Time: 1.06e+003 hr