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CAS Number: 5451-67-2
SMILES : Cc1cc(c(cc1)C(C)C)OC(=O)C(C)C
CHEM : (5-methyl-2-propan-2-ylphenyl) 2-methylpropanoate
MOL FOR: C14 H20 O2
MOL WT : 220.31
------------------------------ 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) = 4.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 281.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 44.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00337 (Modified Grain method)
VP (Pa, 25 deg C) : 0.45 (Modified Grain method)
Subcooled liquid VP: 0.00508 mm Hg (25 deg C, Mod-Grain method)
: 0.678 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.905
log Kow used: 4.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.5363 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.45E-004 atm-m3/mole (2.48E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.992E-004 atm-m3/mole (2.018E+001 Pa-m3/mole)
VP: 0.00337 mm Hg (source: MPBPVP)
WS: 4.91 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.50 (KowWin est)
Log Kaw used: -1.999 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.499
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9262
Biowin2 (Non-Linear Model) : 0.9940
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7028 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6218 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4078
Biowin6 (MITI Non-Linear Model): 0.3822
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2156
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): 0.677 Pa (0.00508 mm Hg)
Log Koa (Koawin est ): 6.499
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.43E-006
Octanol/air (Koa) model: 7.74E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00016
Mackay model : 0.000354
Octanol/air (Koa) model: 6.2E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.6639 E-12 cm3/molecule-sec
Half-Life = 1.107 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.282 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000257 (Junge-Pankow, Mackay avg)
6.2E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1471 L/kg (MCI method)
Log Koc: 3.168 (MCI method)
Koc : 2231 L/kg (Kow method)
Log Koc: 3.349 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.975E-001 L/mol-sec
Kb Half-Life at pH 8: 20.183 days
Kb Half-Life at pH 7: 201.828 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.637 (BCF = 433.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5123 days (HL = 0.3074 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.100 (BCF = 125.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.100 (BAF = 125.8)
log Kow used: 4.50 (estimated)
Volatilization from Water:
Henry LC: 0.000245 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.062 hours
Half-Life from Model Lake : 179.7 hours (7.486 days)
Removal In Wastewater Treatment:
Total removal: 58.90 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 53.98 percent
Total to Air: 4.42 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.48 26.6 1000
Water 12.2 900 1000
Soil 85.3 1.8e+003 1000
Sediment 1 8.1e+003 0
Persistence Time: 928 hr