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CAS Num: 068683-25-0
SMILES : CC(CCCC(CC)OC(=O)C)COC(=O)C
CHEM : Octanol, acetate, mono[(acetyloxy)methyl] deriv.
MOL FOR: C13 H24 O4
MOL WT : 244.33
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 3.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 258.22 (Adapted Stein & Brown method)
Melting Pt (deg C): -37.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0175 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.34 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 17.75
log Kow used: 3.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 57.74 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.03E-006 atm-m3/mole (4.08E-001 Pa-m3/mole)
Group Method: 1.31E-006 atm-m3/mole (1.33E-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: 3.170E-004 atm-m3/mole (3.212E+001 Pa-m3/mole)
VP: 0.0175 mm Hg (source: MPBPVP)
WS: 17.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.70 (KowWin est)
Log Kaw used: -3.783 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.483
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9796
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9396 (weeks )
Biowin4 (Primary Survey Model) : 3.9531 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8201
Biowin6 (MITI Non-Linear Model): 0.9161
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6597
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): 2.32 Pa (0.0174 mm Hg)
Log Koa (Koawin est ): 7.483
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.29E-006
Octanol/air (Koa) model: 7.46E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.67E-005
Mackay model : 0.000103
Octanol/air (Koa) model: 0.000597
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.2760 E-12 cm3/molecule-sec
Half-Life = 0.700 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.402 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.51E-005 (Junge-Pankow, Mackay avg)
0.000597 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 141.6 L/kg (MCI method)
Log Koc: 2.151 (MCI method)
Koc : 692.6 L/kg (Kow method)
Log Koc: 2.840 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.656E-002 L/mol-sec
Kb Half-Life at pH 8: 83.076 days
Kb Half-Life at pH 7: 2.274 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.105 (BCF = 127.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8300 days (HL = 0.01479 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.846 (BCF = 7.019)
Log BAF Arnot-Gobas method (upper trophic) = 0.846 (BAF = 7.019)
log Kow used: 3.70 (estimated)
Volatilization from Water:
Henry LC: 1.31E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 700.2 hours (29.17 days)
Half-Life from Model Lake : 7770 hours (323.7 days)
Removal In Wastewater Treatment:
Total removal: 18.49 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 18.21 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.37 16.8 1000
Water 26.6 360 1000
Soil 71.8 720 1000
Sediment 0.197 3.24e+003 0
Persistence Time: 460 hr