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CAS Num: 000141-15-1
SMILES : O=C(OCCC(CCCC(=C)C)C)CCC
CHEM : Butanoic acid, 3,7-dimethyl-7-octenyl ester
MOL FOR: C14 H26 O2
MOL WT : 226.36
------------------------------ 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) = 5.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 265.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 13.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0117 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.55 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.5036
log Kow used: 5.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2157 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.48E-003 atm-m3/mole (3.53E+002 Pa-m3/mole)
Group Method: 1.99E-003 atm-m3/mole (2.01E+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: 6.920E-003 atm-m3/mole (7.011E+002 Pa-m3/mole)
VP: 0.0117 mm Hg (source: MPBPVP)
WS: 0.504 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.62 (KowWin est)
Log Kaw used: -0.847 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.467
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8140
Biowin2 (Non-Linear Model) : 0.9796
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8391 (weeks )
Biowin4 (Primary Survey Model) : 3.7501 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6913
Biowin6 (MITI Non-Linear Model): 0.8114
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6383
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): 1.57 Pa (0.0118 mm Hg)
Log Koa (Koawin est ): 6.467
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.91E-006
Octanol/air (Koa) model: 7.19E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.89E-005
Mackay model : 0.000153
Octanol/air (Koa) model: 5.76E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 63.5366 E-12 cm3/molecule-sec
Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.020 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.000111 (Junge-Pankow, Mackay avg)
5.76E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1749 L/kg (MCI method)
Log Koc: 3.243 (MCI method)
Koc : 9292 L/kg (Kow method)
Log Koc: 3.968 (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 = 2.002 (BCF = 100.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2393 days (HL = 0.5764 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.351 (BCF = 224.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.354 (BAF = 226)
log Kow used: 5.62 (estimated)
Volatilization from Water:
Henry LC: 0.00199 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.978 hours
Half-Life from Model Lake : 147.7 hours (6.156 days)
Removal In Wastewater Treatment:
Total removal: 90.42 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 86.34 percent
Total to Air: 3.37 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.699 3.43 1000
Water 18.3 360 1000
Soil 80 720 1000
Sediment 1.04 3.24e+003 0
Persistence Time: 359 hr