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CAS Num: 000109-25-1
SMILES : O=C(OCCC(C)C)CCCCCC
CHEM : Heptanoic acid, 3-methylbutyl ester
MOL FOR: C12 H24 O2
MOL WT : 200.32
------------------------------ 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) = 4.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 236.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 1.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0544 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.25 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.064
log Kow used: 4.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.5029 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.25E-003 atm-m3/mole (2.28E+002 Pa-m3/mole)
Group Method: 3.01E-003 atm-m3/mole (3.05E+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: 3.528E-003 atm-m3/mole (3.575E+002 Pa-m3/mole)
VP: 0.0544 mm Hg (source: MPBPVP)
WS: 4.06 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.72 (KowWin est)
Log Kaw used: -1.036 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.756
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9348
Biowin2 (Non-Linear Model) : 0.9977
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1950 (weeks )
Biowin4 (Primary Survey Model) : 4.0567 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7564
Biowin6 (MITI Non-Linear Model): 0.8960
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4676
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): 6.91 Pa (0.0518 mm Hg)
Log Koa (Koawin est ): 5.756
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.34E-007
Octanol/air (Koa) model: 1.4E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.57E-005
Mackay model : 3.47E-005
Octanol/air (Koa) model: 1.12E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.8833 E-12 cm3/molecule-sec
Half-Life = 0.900 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.801 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.52E-005 (Junge-Pankow, Mackay avg)
1.12E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 598 L/kg (MCI method)
Log Koc: 2.777 (MCI method)
Koc : 2953 L/kg (Kow method)
Log Koc: 3.470 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.317E-002 L/mol-sec
Kb Half-Life at pH 8: 150.863 days
Kb Half-Life at pH 7: 4.130 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.407 (BCF = 25.51 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6133 days (HL = 0.2436 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.007 (BCF = 101.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.007 (BAF = 101.6)
log Kow used: 4.72 (estimated)
Volatilization from Water:
Henry LC: 0.00301 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.72 hours
Half-Life from Model Lake : 137.4 hours (5.726 days)
Removal In Wastewater Treatment:
Total removal: 78.85 percent
Total biodegradation: 0.43 percent
Total sludge adsorption: 56.88 percent
Total to Air: 21.55 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.71 21.6 1000
Water 24.4 360 1000
Soil 69.4 720 1000
Sediment 0.554 3.24e+003 0
Persistence Time: 264 hr