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CAS Number: 85762-19-2
SMILES : CC(C)COC(=O)CC(C)O
CHEM :
MOL FOR: C8 H16 O3
MOL WT : 160.21
------------------------------ 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) = 1.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 214.87 (Adapted Stein & Brown method)
Melting Pt (deg C): -4.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0298 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.97 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.019e+004
log Kow used: 1.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 34357 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.64E-008 atm-m3/mole (2.68E-003 Pa-m3/mole)
Group Method: 1.44E-008 atm-m3/mole (1.46E-003 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: 3.111E-007 atm-m3/mole (3.153E-002 Pa-m3/mole)
VP: 0.0298 mm Hg (source: MPBPVP)
WS: 2.02E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.22 (KowWin est)
Log Kaw used: -5.967 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.187
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0042
Biowin2 (Non-Linear Model) : 0.9974
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1453 (weeks )
Biowin4 (Primary Survey Model) : 3.9750 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7391
Biowin6 (MITI Non-Linear Model): 0.8878
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6223
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): 3.61 Pa (0.0271 mm Hg)
Log Koa (Koawin est ): 7.187
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.3E-007
Octanol/air (Koa) model: 3.78E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3E-005
Mackay model : 6.64E-005
Octanol/air (Koa) model: 0.000302
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.5740 E-12 cm3/molecule-sec
Half-Life = 0.788 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.456 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.82E-005 (Junge-Pankow, Mackay avg)
0.000302 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 13.27 L/kg (Kow method)
Log Koc: 1.123 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.560E-002 L/mol-sec
Kb Half-Life at pH 8: 144.272 days
Kb Half-Life at pH 7: 3.950 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.470 (BCF = 2.95 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9948 days (HL = 0.01012 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.130 (BCF = 1.348)
Log BAF Arnot-Gobas method (upper trophic) = 0.130 (BAF = 1.348)
log Kow used: 1.22 (estimated)
Volatilization from Water:
Henry LC: 1.44E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.146E+004 hours (2144 days)
Half-Life from Model Lake : 5.615E+005 hours (2.34E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 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 0.265 18.9 1000
Water 31.8 360 1000
Soil 67.9 720 1000
Sediment 0.0715 3.24e+003 0
Persistence Time: 586 hr