SMILES : CCCCCCCOC(=O)C(CC)C
CHEM : heptyl 2-methylbutanoate
CAS NUM: 050862-12-9
MOL FOR: C12 H24 O2
MOL WT : 200.32
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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)
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 v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.25E-003 atm-m3/mole
Group Method: 3.88E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.528E-003 atm-m3/mole
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 = 11.0295 E-12 cm3/molecule-sec
Half-Life = 0.970 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.637 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.52E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 771
Log Koc: 2.887
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.233E-002 L/mol-sec
Kb Half-Life at pH 8: 1.782 years
Kb Half-Life at pH 7: 17.815 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.934 (BCF = 85.9)
log Kow used: 4.72 (estimated)
Volatilization from Water:
Henry LC: 0.00388 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.456 hours
Half-Life from Model Lake : 136.8 hours (5.698 days)
Removal In Wastewater Treatment:
Total removal: 80.79 percent
Total biodegradation: 0.40 percent
Total sludge adsorption: 55.37 percent
Total to Air: 25.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.72 23.3 1000
Water 13.9 360 1000
Soil 74.7 720 1000
Sediment 8.65 3.24e+003 0
Persistence Time: 449 hr