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CAS Number: 1584709-99-8
SMILES : CC(C(=O)OC(C)C)OC(=O)C(C)(C)C
CHEM :
MOL FOR: C11 H20 O4
MOL WT : 216.28
------------------------------ 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) = 2.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 202.97 (Adapted Stein & Brown method)
Melting Pt (deg C): -63.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.311 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 41.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 215.9
log Kow used: 2.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1491.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.62E-005 atm-m3/mole (1.64E+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: 4.099E-004 atm-m3/mole (4.154E+001 Pa-m3/mole)
VP: 0.311 mm Hg (source: MPBPVP)
WS: 216 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.60 (KowWin est)
Log Kaw used: -3.179 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.779
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8090
Biowin2 (Non-Linear Model) : 0.9983
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7895 (weeks )
Biowin4 (Primary Survey Model) : 3.8402 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7249
Biowin6 (MITI Non-Linear Model): 0.8161
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0364
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): 38 Pa (0.285 mm Hg)
Log Koa (Koawin est ): 5.779
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.89E-008
Octanol/air (Koa) model: 1.48E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.85E-006
Mackay model : 6.32E-006
Octanol/air (Koa) model: 1.18E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.0699 E-12 cm3/molecule-sec
Half-Life = 2.110 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.316 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.58E-006 (Junge-Pankow, Mackay avg)
1.18E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 29.39 L/kg (MCI method)
Log Koc: 1.468 (MCI method)
Koc : 170.6 L/kg (Kow method)
Log Koc: 2.232 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.430E-002 L/mol-sec
Kb Half-Life at pH 8: 85.069 days
Kb Half-Life at pH 7: 2.329 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.384 (BCF = 24.21 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0232 days (HL = 0.009479 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.592 (BCF = 3.91)
Log BAF Arnot-Gobas method (upper trophic) = 0.592 (BAF = 3.91)
log Kow used: 2.60 (estimated)
Volatilization from Water:
Henry LC: 1.62E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 54.65 hours (2.277 days)
Half-Life from Model Lake : 719.5 hours (29.98 days)
Removal In Wastewater Treatment:
Total removal: 4.27 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.29 percent
Total to Air: 0.88 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.93 50.6 1000
Water 32.7 360 1000
Soil 63.2 720 1000
Sediment 0.1 3.24e+003 0
Persistence Time: 401 hr