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CAS Num: 000141-16-2
SMILES : O=C(OCCC(CCC=C(C)C)C)CCC
CHEM : Butanoic acid, 3,7-dimethyl-6-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) = 5.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 272.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 13.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00826 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.5878
log Kow used: 5.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.5992 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.11E-003 atm-m3/mole (4.16E+002 Pa-m3/mole)
Group Method: 1.38E-003 atm-m3/mole (1.39E+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: 4.185E-003 atm-m3/mole (4.241E+002 Pa-m3/mole)
VP: 0.00826 mm Hg (source: MPBPVP)
WS: 0.588 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.54 (KowWin est)
Log Kaw used: -0.775 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.315
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) : 0.6361
Biowin6 (MITI Non-Linear Model): 0.7351
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6062
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): 1.13 Pa (0.00851 mm Hg)
Log Koa (Koawin est ): 6.315
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.64E-006
Octanol/air (Koa) model: 5.07E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.55E-005
Mackay model : 0.000211
Octanol/air (Koa) model: 4.06E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 97.7596 E-12 cm3/molecule-sec
Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.313 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):
0.000153 (Junge-Pankow, Mackay avg)
4.06E-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 : 8392 L/kg (Kow method)
Log Koc: 3.924 (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 = 3.324 (BCF = 2110 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1413 days (HL = 0.7222 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.452 (BCF = 283.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.457 (BAF = 286.1)
log Kow used: 5.54 (estimated)
Volatilization from Water:
Henry LC: 0.00138 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.174 hours
Half-Life from Model Lake : 149.9 hours (6.244 days)
Removal In Wastewater Treatment:
Total removal: 89.49 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 85.89 percent
Total to Air: 2.89 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.101 0.514 1000
Water 17.9 360 1000
Soil 81 720 1000
Sediment 1.02 3.24e+003 0
Persistence Time: 373 hr