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CAS Number: 24133-73-1
SMILES : O=C(Oc(ccc(c1)C(c(cccc2)c2)(C)C)c1)C
CHEM : Phenol, 4-(1-methyl-1-phenylethyl)-, acetate
MOL FOR: C17 H18 O2
MOL WT : 254.33
------------------------------ 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) = 4.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 343.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 102.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.36E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00448 (Modified Grain method)
Subcooled liquid VP: 0.000192 mm Hg (25 deg C, Mod-Grain method)
: 0.0255 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.793
log Kow used: 4.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1132 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.02E-005 atm-m3/mole (1.03E+000 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: 1.941E-006 atm-m3/mole (1.967E-001 Pa-m3/mole)
VP: 3.36E-005 mm Hg (source: MPBPVP)
WS: 5.79 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.20 (KowWin est)
Log Kaw used: -3.380 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.580
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7448
Biowin2 (Non-Linear Model) : 0.9721
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5872 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5612 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4421
Biowin6 (MITI Non-Linear Model): 0.3033
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2057
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): 0.0256 Pa (0.000192 mm Hg)
Log Koa (Koawin est ): 7.580
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000117
Octanol/air (Koa) model: 9.33E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00421
Mackay model : 0.00929
Octanol/air (Koa) model: 0.000746
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.8278 E-12 cm3/molecule-sec
Half-Life = 1.366 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.397 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00675 (Junge-Pankow, Mackay avg)
0.000746 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9852 L/kg (MCI method)
Log Koc: 3.994 (MCI method)
Koc : 1523 L/kg (Kow method)
Log Koc: 3.183 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.037E+000 L/mol-sec
Kb Half-Life at pH 8: 7.734 days
Kb Half-Life at pH 7: 77.336 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.438 (BCF = 274.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2833 days (HL = 0.5209 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.290 (BCF = 195)
Log BAF Arnot-Gobas method (upper trophic) = 2.290 (BAF = 195.1)
log Kow used: 4.20 (estimated)
Volatilization from Water:
Henry LC: 1.02E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 93.17 hours (3.882 days)
Half-Life from Model Lake : 1150 hours (47.92 days)
Removal In Wastewater Treatment:
Total removal: 40.19 percent
Total biodegradation: 0.40 percent
Total sludge adsorption: 39.46 percent
Total to Air: 0.33 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.944 32.8 1000
Water 15.2 900 1000
Soil 75.2 1.8e+003 1000
Sediment 8.67 8.1e+003 0
Persistence Time: 1.16e+003 hr