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CAS Num: 000138-23-8
SMILES : O=C(OCCC(CCCC(=C)C)C)C(C)C
CHEM : Propanoic acid, 2-methyl-, 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) = 5.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 255.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 3.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0203 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.582
log Kow used: 5.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0374 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: 3.08E-003 atm-m3/mole (3.12E+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: 1.039E-002 atm-m3/mole (1.053E+003 Pa-m3/mole)
VP: 0.0203 mm Hg (source: MPBPVP)
WS: 0.582 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.55 (KowWin est)
Log Kaw used: -0.847 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.397
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) : 0.5422
Biowin6 (MITI Non-Linear Model): 0.6271
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3408
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): 2.67 Pa (0.02 mm Hg)
Log Koa (Koawin est ): 6.397
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.13E-006
Octanol/air (Koa) model: 6.12E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.06E-005
Mackay model : 9E-005
Octanol/air (Koa) model: 4.9E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 62.8003 E-12 cm3/molecule-sec
Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.044 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):
6.53E-005 (Junge-Pankow, Mackay avg)
4.9E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1501 L/kg (MCI method)
Log Koc: 3.176 (MCI method)
Koc : 8499 L/kg (Kow method)
Log Koc: 3.929 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.709E-002 L/mol-sec
Kb Half-Life at pH 8: 216.263 days
Kb Half-Life at pH 7: 5.921 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.328 (BCF = 2126 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2563 days (HL = 0.5542 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.339 (BCF = 218.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.342 (BAF = 219.6)
log Kow used: 5.55 (estimated)
Volatilization from Water:
Henry LC: 0.00308 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.821 hours
Half-Life from Model Lake : 146 hours (6.084 days)
Removal In Wastewater Treatment:
Total removal: 90.30 percent
Total biodegradation: 0.67 percent
Total sludge adsorption: 83.98 percent
Total to Air: 5.64 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.836 3.47 1000
Water 19.9 360 1000
Soil 78.3 720 1000
Sediment 0.988 3.24e+003 0
Persistence Time: 324 hr