This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 71172-75-3
SMILES : CC(C)CCOC(=O)CCC(=O)C
CHEM : 3-methylbutyl 4-oxopentanoate
MOL FOR: C10 H18 O3
MOL WT : 186.25
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 236.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0568 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.58 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1858
log Kow used: 1.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3245.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.86E-007 atm-m3/mole (4.93E-002 Pa-m3/mole)
Group Method: 9.96E-008 atm-m3/mole (1.01E-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: 7.492E-006 atm-m3/mole (7.591E-001 Pa-m3/mole)
VP: 0.0568 mm Hg (source: MPBPVP)
WS: 1.86E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.69 (KowWin est)
Log Kaw used: -4.702 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.392
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8399
Biowin2 (Non-Linear Model) : 0.9818
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9053 (weeks )
Biowin4 (Primary Survey Model) : 3.7858 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7677
Biowin6 (MITI Non-Linear Model): 0.8914
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3154
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): 7.21 Pa (0.0541 mm Hg)
Log Koa (Koawin est ): 6.392
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.16E-007
Octanol/air (Koa) model: 6.05E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.5E-005
Mackay model : 3.33E-005
Octanol/air (Koa) model: 4.84E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.0647 E-12 cm3/molecule-sec
Half-Life = 1.326 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.915 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.41E-005 (Junge-Pankow, Mackay avg)
4.84E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 20.51 L/kg (MCI method)
Log Koc: 1.312 (MCI method)
Koc : 97.7 L/kg (Kow method)
Log Koc: 1.990 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.789E-002 L/mol-sec
Kb Half-Life at pH 8: 211.730 days
Kb Half-Life at pH 7: 5.797 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.780 (BCF = 6.032 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7958 days (HL = 0.016 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.391 (BCF = 2.461)
Log BAF Arnot-Gobas method (upper trophic) = 0.391 (BAF = 2.461)
log Kow used: 1.69 (estimated)
Volatilization from Water:
Henry LC: 9.96E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8024 hours (334.3 days)
Half-Life from Model Lake : 8.765E+004 hours (3652 days)
Removal In Wastewater Treatment:
Total removal: 2.05 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.95 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.14 31.8 1000
Water 30.3 360 1000
Soil 68.5 720 1000
Sediment 0.0814 3.24e+003 0
Persistence Time: 524 hr