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CAS Number: 80-46-6
SMILES : Oc(ccc(c1)C(CC)(C)C)c1
CHEM : Phenol, 4-(1,1-dimethylpropyl)-
MOL FOR: C11 H16 O1
MOL WT : 164.25
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 247.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00116 (Modified Grain method)
VP (Pa, 25 deg C) : 0.155 (Modified Grain method)
MP (exp database): 95 deg C
BP (exp database): 262.5 deg C
VP (exp database): 2.00E-03 mm Hg (2.67E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.00985 mm Hg (25 deg C, exp database VP )
: 1.31 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 113.2
log Kow used: 3.91 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 168 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 417.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.92E-006 atm-m3/mole (1.95E-001 Pa-m3/mole)
Group Method: 2.03E-006 atm-m3/mole (2.06E-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: 2.215E-006 atm-m3/mole (2.244E-001 Pa-m3/mole)
VP: 0.00116 mm Hg (source: MPBPVP)
WS: 113 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.91 (KowWin est)
Log Kaw used: -4.105 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.015
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6012
Biowin2 (Non-Linear Model) : 0.4655
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6805 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4970 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4389
Biowin6 (MITI Non-Linear Model): 0.4109
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0119
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): 1.31 Pa (0.00985 mm Hg)
Log Koa (Koawin est ): 8.015
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.28E-006
Octanol/air (Koa) model: 2.54E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.25E-005
Mackay model : 0.000183
Octanol/air (Koa) model: 0.00203
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 41.7722 E-12 cm3/molecule-sec
Half-Life = 0.256 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.073 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000133 (Junge-Pankow, Mackay avg)
0.00203 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2520 L/kg (MCI method)
Log Koc: 3.401 (MCI method)
Koc : 1798 L/kg (Kow method)
Log Koc: 3.255 (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 = 2.249 (BCF = 177.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1294 days (HL = 0.7424 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.362 (BCF = 230)
Log BAF Arnot-Gobas method (upper trophic) = 2.362 (BAF = 230)
log Kow used: 3.91 (estimated)
Volatilization from Water:
Henry LC: 2.03E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 370.9 hours (15.46 days)
Half-Life from Model Lake : 4154 hours (173.1 days)
Removal In Wastewater Treatment:
Total removal: 26.20 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 25.83 percent
Total to Air: 0.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.251 6.15 1000
Water 17.4 900 1000
Soil 79.9 1.8e+003 1000
Sediment 2.49 8.1e+003 0
Persistence Time: 1.08e+003 hr