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CAS Num: 071500-37-3
SMILES : C=CCOC(=O)CC(C)CC(C)(C)C
CHEM : Hexanoic acid, 3,5,5-trimethyl-, 2-propenyl ester
MOL FOR: C12 H22 O2
MOL WT : 198.31
------------------------------ 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) = 4.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 216.93 (Adapted Stein & Brown method)
Melting Pt (deg C): -3.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.153 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 20.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.77
log Kow used: 4.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18.915 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.67E-003 atm-m3/mole (1.70E+002 Pa-m3/mole)
Group Method: 2.62E-003 atm-m3/mole (2.66E+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: 5.897E-003 atm-m3/mole (5.975E+002 Pa-m3/mole)
VP: 0.153 mm Hg (source: MPBPVP)
WS: 6.77 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.47 (KowWin est)
Log Kaw used: -1.166 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.636
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6434
Biowin2 (Non-Linear Model) : 0.9275
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6890 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6371 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6513
Biowin6 (MITI Non-Linear Model): 0.7306
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0470
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): 18.9 Pa (0.142 mm Hg)
Log Koa (Koawin est ): 5.636
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.58E-007
Octanol/air (Koa) model: 1.06E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.72E-006
Mackay model : 1.27E-005
Octanol/air (Koa) model: 8.49E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.1677 E-12 cm3/molecule-sec
Half-Life = 0.322 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.870 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):
9.2E-006 (Junge-Pankow, Mackay avg)
8.49E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 409.5 L/kg (MCI method)
Log Koc: 2.612 (MCI method)
Koc : 2148 L/kg (Kow method)
Log Koc: 3.332 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.834E-002 L/mol-sec
Kb Half-Life at pH 8: 165.952 days
Kb Half-Life at pH 7: 4.544 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.618 (BCF = 414.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5718 days (HL = 0.268 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.042 (BCF = 110.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.042 (BAF = 110.2)
log Kow used: 4.47 (estimated)
Volatilization from Water:
Henry LC: 0.00262 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.752 hours
Half-Life from Model Lake : 137.2 hours (5.716 days)
Removal In Wastewater Treatment:
Total removal: 72.19 percent
Total biodegradation: 0.35 percent
Total sludge adsorption: 45.42 percent
Total to Air: 26.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.85 5.79 1000
Water 26.2 900 1000
Soil 71.3 1.8e+003 1000
Sediment 0.596 8.1e+003 0
Persistence Time: 319 hr