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CAS Num: 001948-33-0
SMILES : Oc(c(cc(O)c1)C(C)(C)C)c1
CHEM : 1,4-Benzenediol, 2-(1,1-dimethylethyl)-
MOL FOR: C10 H14 O2
MOL WT : 166.22
------------------------------ 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) = 2.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 281.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 83.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000124 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0165 (Modified Grain method)
MP (exp database): 127-129 deg C
BP (exp database): 273 deg C
Subcooled liquid VP: 0.00129 mm Hg (25 deg C, Mod-Grain method)
: 0.172 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 748.2
log Kow used: 2.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8413.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Quinone/Hydroquinone
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.51E-010 atm-m3/mole (1.53E-005 Pa-m3/mole)
Group Method: 1.77E-010 atm-m3/mole (1.80E-005 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: 3.625E-008 atm-m3/mole (3.673E-003 Pa-m3/mole)
VP: 0.000124 mm Hg (source: MPBPVP)
WS: 748 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.94 (KowWin est)
Log Kaw used: -8.209 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.149
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7161
Biowin2 (Non-Linear Model) : 0.6775
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7325 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5339 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4396
Biowin6 (MITI Non-Linear Model): 0.3826
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1383
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): 0.172 Pa (0.00129 mm Hg)
Log Koa (Koawin est ): 11.149
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.74E-005
Octanol/air (Koa) model: 0.0346
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00063
Mackay model : 0.00139
Octanol/air (Koa) model: 0.735
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.3294 E-12 cm3/molecule-sec
Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.501 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00101 (Junge-Pankow, Mackay avg)
0.735 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1685 L/kg (MCI method)
Log Koc: 3.227 (MCI method)
Koc : 767.4 L/kg (Kow method)
Log Koc: 2.885 (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 v3.00):
Log BCF from regression-based method = 1.386 (BCF = 24.33 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1963 days (HL = 0.06364 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.307 (BCF = 20.26)
Log BAF Arnot-Gobas method (upper trophic) = 1.307 (BAF = 20.26)
log Kow used: 2.94 (estimated)
Volatilization from Water:
Henry LC: 1.77E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.265E+006 hours (1.777E+005 days)
Half-Life from Model Lake : 4.652E+007 hours (1.938E+006 days)
Removal In Wastewater Treatment:
Total removal: 5.21 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.09 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 0.0013 5 1000
Water 11.5 900 1000
Soil 87.4 1.8e+003 1000
Sediment 1.09 8.1e+003 0
Persistence Time: 1.84e+003 hr