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CAS Number: 1138-52-9
SMILES : Oc(cc(cc1C(C)(C)C)C(C)(C)C)c1
CHEM : Phenol, 3,5-bis(1,1-dimethylethyl)-
MOL FOR: C14 H22 O1
MOL WT : 206.33
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 5.33
Log Kow (Exper. database match) = 4.64
Exper. Ref: BIOBYTE STARLIST (2009)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 281.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 76.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000618 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0824 (Modified Grain method)
Subcooled liquid VP: 0.00193 mm Hg (25 deg C, Mod-Grain method)
: 0.257 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 16.82
log Kow used: 4.64 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 32.493 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.74E-006 atm-m3/mole (3.79E-001 Pa-m3/mole)
Group Method: 3.15E-006 atm-m3/mole (3.19E-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: 9.975E-006 atm-m3/mole (1.011E+000 Pa-m3/mole)
VP: 0.000618 mm Hg (source: MPBPVP)
WS: 16.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.64 (exp database)
Log Kaw used: -3.816 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.456
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3973
Biowin2 (Non-Linear Model) : 0.0788
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3753 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2829 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3249
Biowin6 (MITI Non-Linear Model): 0.1588
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5154
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): 0.257 Pa (0.00193 mm Hg)
Log Koa (Koawin est ): 8.456
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.17E-005
Octanol/air (Koa) model: 7.01E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000421
Mackay model : 0.000932
Octanol/air (Koa) model: 0.00558
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 162.9070 E-12 cm3/molecule-sec
Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.788 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000676 (Junge-Pankow, Mackay avg)
0.00558 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8830 L/kg (MCI method)
Log Koc: 3.946 (MCI method)
Koc : 4555 L/kg (Kow method)
Log Koc: 3.658 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.728 (BCF = 535.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1323 days (HL = 1.356 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.702 (BCF = 503.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.704 (BAF = 505.5)
log Kow used: 4.64 (expkow database)
Volatilization from Water:
Henry LC: 3.15E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 268.4 hours (11.19 days)
Half-Life from Model Lake : 3049 hours (127 days)
Removal In Wastewater Treatment:
Total removal: 63.17 percent
Total biodegradation: 0.57 percent
Total sludge adsorption: 62.54 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0661 1.58 1000
Water 15.9 900 1000
Soil 76 1.8e+003 1000
Sediment 8.11 8.1e+003 0
Persistence Time: 1.14e+003 hr