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CAS Number: 33931-54-3
SMILES : CCCCOC(C)OC(=O)C
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) = 1.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 179.22 (Adapted Stein & Brown method)
Melting Pt (deg C): -26.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 134 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3586
log Kow used: 1.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15881 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.38E-006 atm-m3/mole (6.46E-001 Pa-m3/mole)
Group Method: 3.46E-005 atm-m3/mole (3.50E+000 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: 5.878E-005 atm-m3/mole (5.956E+000 Pa-m3/mole)
VP: 1 mm Hg (source: MPBPVP)
WS: 3.59E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.50 (KowWin est)
Log Kaw used: -3.584 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.084
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6065
Biowin2 (Non-Linear Model) : 0.9619
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2750 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1049 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6795
Biowin6 (MITI Non-Linear Model): 0.8155
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1064
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): 121 Pa (0.911 mm Hg)
Log Koa (Koawin est ): 5.084
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.47E-008
Octanol/air (Koa) model: 2.98E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.92E-007
Mackay model : 1.98E-006
Octanol/air (Koa) model: 2.38E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.4886 E-12 cm3/molecule-sec
Half-Life = 0.340 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.076 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.43E-006 (Junge-Pankow, Mackay avg)
2.38E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 13.28 L/kg (MCI method)
Log Koc: 1.123 (MCI method)
Koc : 39.68 L/kg (Kow method)
Log Koc: 1.599 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.079E+000 L/mol-sec
Kb Half-Life at pH 8: 7.433 days
Kb Half-Life at pH 7: 74.333 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.656 (BCF = 4.526 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6204 days (HL = 0.02397 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.364 (BCF = 2.315)
Log BAF Arnot-Gobas method (upper trophic) = 0.364 (BAF = 2.315)
log Kow used: 1.50 (estimated)
Volatilization from Water:
Henry LC: 3.46E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 22.71 hours
Half-Life from Model Lake : 353.9 hours (14.74 days)
Removal In Wastewater Treatment:
Total removal: 3.79 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 percent
Total to Air: 1.85 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.84 8.15 1000
Water 36.8 208 1000
Soil 61.2 416 1000
Sediment 0.082 1.87e+003 0
Persistence Time: 229 hr