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CAS Number: 90397-36-7
SMILES : CCCC(C)C(=O)OC(C)CCC
CHEM :
MOL FOR: C11 H22 O2
MOL WT : 186.30
------------------------------ 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) = 4.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 206.69 (Adapted Stein & Brown method)
Melting Pt (deg C): -20.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.258 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 34.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 14.51
log Kow used: 4.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 40.269 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.69E-003 atm-m3/mole (1.71E+002 Pa-m3/mole)
Group Method: 4.55E-003 atm-m3/mole (4.62E+002 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: 4.359E-003 atm-m3/mole (4.416E+002 Pa-m3/mole)
VP: 0.258 mm Hg (source: MPBPVP)
WS: 14.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.15 (KowWin est)
Log Kaw used: -1.161 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.311
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8330
Biowin2 (Non-Linear Model) : 0.9884
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9277 (weeks )
Biowin4 (Primary Survey Model) : 3.8079 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5996
Biowin6 (MITI Non-Linear Model): 0.7667
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4619
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): 31.6 Pa (0.237 mm Hg)
Log Koa (Koawin est ): 5.311
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.49E-008
Octanol/air (Koa) model: 5.02E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.43E-006
Mackay model : 7.59E-006
Octanol/air (Koa) model: 4.02E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.3505 E-12 cm3/molecule-sec
Half-Life = 1.033 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.401 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.51E-006 (Junge-Pankow, Mackay avg)
4.02E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 308.6 L/kg (MCI method)
Log Koc: 2.489 (MCI method)
Koc : 1429 L/kg (Kow method)
Log Koc: 3.155 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.119E-003 L/mol-sec
Kb Half-Life at pH 8: 3.085 years
Kb Half-Life at pH 7: 30.853 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.408 (BCF = 256.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8036 days (HL = 0.1572 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.810 (BCF = 64.58)
Log BAF Arnot-Gobas method (upper trophic) = 1.810 (BAF = 64.58)
log Kow used: 4.15 (estimated)
Volatilization from Water:
Henry LC: 0.00455 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.568 hours
Half-Life from Model Lake : 131.6 hours (5.482 days)
Removal In Wastewater Treatment:
Total removal: 73.39 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 28.07 percent
Total to Air: 45.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 10.4 24.8 1000
Water 35 360 1000
Soil 54.1 720 1000
Sediment 0.466 3.24e+003 0
Persistence Time: 182 hr