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CAS Number: 88-32-4
SMILES : O(c(c(cc(O)c1)C(C)(C)C)c1)C
CHEM : Phenol, 3-(1,1-dimethylethyl)-4-methoxy-
MOL FOR: C11 H16 O2
MOL WT : 180.25
------------------------------ 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) = 3.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 265.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 66.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00192 (Modified Grain method)
VP (Pa, 25 deg C) : 0.255 (Modified Grain method)
Subcooled liquid VP: 0.00466 mm Hg (25 deg C, Mod-Grain method)
: 0.622 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 212.8
log Kow used: 3.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 742.97 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.56E-008 atm-m3/mole (8.68E-003 Pa-m3/mole)
Group Method: 1.17E-006 atm-m3/mole (1.19E-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: 2.140E-006 atm-m3/mole (2.168E-001 Pa-m3/mole)
VP: 0.00192 mm Hg (source: MPBPVP)
WS: 213 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.50 (KowWin est)
Log Kaw used: -5.456 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.956
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7255
Biowin2 (Non-Linear Model) : 0.8679
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5870 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5511 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5293
Biowin6 (MITI Non-Linear Model): 0.4926
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1560
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): 0.621 Pa (0.00466 mm Hg)
Log Koa (Koawin est ): 8.956
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.83E-006
Octanol/air (Koa) model: 0.000222
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000174
Mackay model : 0.000386
Octanol/air (Koa) model: 0.0174
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 64.9840 E-12 cm3/molecule-sec
Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.975 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00028 (Junge-Pankow, Mackay avg)
0.0174 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 840.7 L/kg (MCI method)
Log Koc: 2.925 (MCI method)
Koc : 1213 L/kg (Kow method)
Log Koc: 3.084 (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 = 1.978 (BCF = 95.15 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4113 days (HL = 0.3878 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.040 (BCF = 109.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.040 (BAF = 109.8)
log Kow used: 3.50 (estimated)
Volatilization from Water:
Henry LC: 1.17E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 673.2 hours (28.05 days)
Half-Life from Model Lake : 7457 hours (310.7 days)
Removal In Wastewater Treatment:
Total removal: 13.09 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 12.84 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 0.171 3.95 1000
Water 18.4 900 1000
Soil 80.5 1.8e+003 1000
Sediment 0.858 8.1e+003 0
Persistence Time: 1.05e+003 hr