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CAS Num: 039556-41-7
SMILES : OC(C)COC(=O)CCCCC
CHEM :
MOL FOR: C9 H18 O3
MOL WT : 174.24
------------------------------ 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) = 1.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 244.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 17.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00463 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.617 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5719
log Kow used: 1.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6474.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.51E-008 atm-m3/mole (3.56E-003 Pa-m3/mole)
Group Method: 1.69E-008 atm-m3/mole (1.71E-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: 1.856E-007 atm-m3/mole (1.881E-002 Pa-m3/mole)
VP: 0.00463 mm Hg (source: MPBPVP)
WS: 5.72E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.78 (KowWin est)
Log Kaw used: -5.843 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.623
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1059
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4126 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2238 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8959
Biowin6 (MITI Non-Linear Model): 0.9540
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6279
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): 0.592 Pa (0.00444 mm Hg)
Log Koa (Koawin est ): 7.623
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.07E-006
Octanol/air (Koa) model: 1.03E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000183
Mackay model : 0.000405
Octanol/air (Koa) model: 0.000824
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.9954 E-12 cm3/molecule-sec
Half-Life = 0.713 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.559 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000294 (Junge-Pankow, Mackay avg)
0.000824 (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 : 27.08 L/kg (Kow method)
Log Koc: 1.433 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec
Kb Half-Life at pH 8: 128.021 days
Kb Half-Life at pH 7: 3.505 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.842 (BCF = 6.956 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8044 days (HL = 0.01569 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.433 (BCF = 2.711)
Log BAF Arnot-Gobas method (upper trophic) = 0.433 (BAF = 2.711)
log Kow used: 1.78 (estimated)
Volatilization from Water:
Henry LC: 1.69E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.573E+004 hours (1905 days)
Half-Life from Model Lake : 4.99E+005 hours (2.079E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.09 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.99 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 0.457 17.1 1000
Water 29.7 208 1000
Soil 69.8 416 1000
Sediment 0.0624 1.87e+003 0
Persistence Time: 373 hr