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CAS Num: 006386-38-5
SMILES : O=C(OC)CCc(cc(c(O)c1C(C)(C)C)C(C)(C)C)c1
CHEM : Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, methyl
ester
MOL FOR: C18 H28 O3
MOL WT : 292.42
------------------------------ 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) = 5.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 363.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 131.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.35E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00018 (Modified Grain method)
Subcooled liquid VP: 1.57E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0021 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.462
log Kow used: 5.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.3611 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.30E-008 atm-m3/mole (1.32E-003 Pa-m3/mole)
Group Method: 2.03E-009 atm-m3/mole (2.06E-004 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: 2.110E-007 atm-m3/mole (2.138E-002 Pa-m3/mole)
VP: 1.35E-006 mm Hg (source: MPBPVP)
WS: 2.46 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.06 (KowWin est)
Log Kaw used: -6.275 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.335
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5851
Biowin2 (Non-Linear Model) : 0.7261
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2505 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3191 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3984
Biowin6 (MITI Non-Linear Model): 0.1821
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4235
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): 0.00209 Pa (1.57E-005 mm Hg)
Log Koa (Koawin est ): 11.335
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00143
Octanol/air (Koa) model: 0.0531
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0492
Mackay model : 0.103
Octanol/air (Koa) model: 0.809
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.0560 E-12 cm3/molecule-sec
Half-Life = 0.561 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.736 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.076 (Junge-Pankow, Mackay avg)
0.809 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.379E+004 L/kg (MCI method)
Log Koc: 4.140 (MCI method)
Koc : 6686 L/kg (Kow method)
Log Koc: 3.825 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.515E-002 L/mol-sec
Kb Half-Life at pH 8: 94.207 days
Kb Half-Life at pH 7: 2.579 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.784 (BCF = 608.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8752 days (HL = 0.1333 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.750 (BCF = 56.17)
Log BAF Arnot-Gobas method (upper trophic) = 1.750 (BAF = 56.18)
log Kow used: 5.06 (estimated)
Volatilization from Water:
Henry LC: 2.03E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.932E+005 hours (2.055E+004 days)
Half-Life from Model Lake : 5.381E+006 hours (2.242E+005 days)
Removal In Wastewater Treatment:
Total removal: 79.52 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 78.83 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0142 13.5 1000
Water 10.1 900 1000
Soil 81.9 1.8e+003 1000
Sediment 8.02 8.1e+003 0
Persistence Time: 1.96e+003 hr