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CAS Number: 72845-77-3
SMILES : O=C(OCCC(C)C)COc(cccc1)c1
CHEM : Acetic acid, phenoxy-, 3-methylbutyl ester
MOL FOR: C13 H18 O3
MOL WT : 222.29
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 291.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00186 (Modified Grain method)
VP (Pa, 25 deg C) : 0.248 (Modified Grain method)
Subcooled liquid VP: 0.00301 mm Hg (25 deg C, Mod-Grain method)
: 0.401 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 33.97
log Kow used: 3.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 23.359 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.67E-005 atm-m3/mole (1.69E+000 Pa-m3/mole)
Group Method: 1.38E-004 atm-m3/mole (1.39E+001 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: 1.601E-005 atm-m3/mole (1.623E+000 Pa-m3/mole)
VP: 0.00186 mm Hg (source: MPBPVP)
WS: 34 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.51 (KowWin est)
Log Kaw used: -3.166 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.676
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0759
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8120 (weeks )
Biowin4 (Primary Survey Model) : 3.8380 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7293
Biowin6 (MITI Non-Linear Model): 0.8463
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6800
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): 0.401 Pa (0.00301 mm Hg)
Log Koa (Koawin est ): 6.676
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.48E-006
Octanol/air (Koa) model: 1.16E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00027
Mackay model : 0.000598
Octanol/air (Koa) model: 9.31E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.2422 E-12 cm3/molecule-sec
Half-Life = 0.366 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.389 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000434 (Junge-Pankow, Mackay avg)
9.31E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 424.8 L/kg (MCI method)
Log Koc: 2.628 (MCI method)
Koc : 719.3 L/kg (Kow method)
Log Koc: 2.857 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.569E+000 L/mol-sec
Kb Half-Life at pH 8: 2.248 days
Kb Half-Life at pH 7: 22.479 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.980 (BCF = 95.47 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1871 days (HL = 0.06499 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.413 (BCF = 25.86)
Log BAF Arnot-Gobas method (upper trophic) = 1.413 (BAF = 25.86)
log Kow used: 3.51 (estimated)
Volatilization from Water:
Henry LC: 1.67E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 53.79 hours (2.241 days)
Half-Life from Model Lake : 711.8 hours (29.66 days)
Removal In Wastewater Treatment:
Total removal: 14.01 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 13.02 percent
Total to Air: 0.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.877 8.78 1000
Water 24.6 360 1000
Soil 74.1 720 1000
Sediment 0.423 3.24e+003 0
Persistence Time: 452 hr