SMILES : O=C(OCCC(CCC=C(C)C)C)CC(C)C
CHEM : Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octenyl ester
CAS NUM: 068922-10-1
MOL FOR: C15 H28 O2
MOL WT : 240.39
------------------------------ 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) = 5.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 278.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 13.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0058 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.2171
log Kow used: 5.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3433 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.45E-003 atm-m3/mole
Group Method: 2.34E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 8.450E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.96 (KowWin est)
Log Kaw used: -0.652 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.612
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8073
Biowin2 (Non-Linear Model) : 0.9753
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8082 (weeks )
Biowin4 (Primary Survey Model) : 3.7299 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4947
Biowin6 (MITI Non-Linear Model): 0.5264
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3348
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.811 Pa (0.00608 mm Hg)
Log Koa (Koawin est ): 6.612
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.7E-006
Octanol/air (Koa) model: 1E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000134
Mackay model : 0.000296
Octanol/air (Koa) model: 8.04E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 99.1642 E-12 cm3/molecule-sec
Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.294 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.000215 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 3329
Log Koc: 3.522
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.430E-002 L/mol-sec
Kb Half-Life at pH 8: 1.536 years
Kb Half-Life at pH 7: 15.360 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 3.890 (BCF = 7755)
log Kow used: 5.96 (estimated)
Volatilization from Water:
Henry LC: 0.00234 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.112 hours
Half-Life from Model Lake : 151.5 hours (6.312 days)
Removal In Wastewater Treatment:
Total removal: 92.34 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 89.71 percent
Total to Air: 1.89 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0385 0.513 1000
Water 7.12 360 1000
Soil 43.9 720 1000
Sediment 49 3.24e+003 0
Persistence Time: 788 hr