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CAS Number: 53587-16-9
SMILES : CC(C)c1cc(c(cc1)O)OC
CHEM : 2-methoxy-4-propan-2-ylphenol
MOL FOR: C10 H14 O2
MOL WT : 166.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 255.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 52.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00461 (Modified Grain method)
VP (Pa, 25 deg C) : 0.614 (Modified Grain method)
Subcooled liquid VP: 0.00828 mm Hg (25 deg C, Mod-Grain method)
: 1.1 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 263.5
log Kow used: 2.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1606.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.45E-008 atm-m3/mole (6.54E-003 Pa-m3/mole)
Group Method: 1.23E-006 atm-m3/mole (1.24E-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: 3.826E-006 atm-m3/mole (3.877E-001 Pa-m3/mole)
VP: 0.00461 mm Hg (source: MPBPVP)
WS: 264 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.79 (KowWin est)
Log Kaw used: -5.579 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.369
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9708
Biowin2 (Non-Linear Model) : 0.9877
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7553 (weeks )
Biowin4 (Primary Survey Model) : 3.6562 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4932
Biowin6 (MITI Non-Linear Model): 0.5546
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4885
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): 1.1 Pa (0.00828 mm Hg)
Log Koa (Koawin est ): 8.369
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.72E-006
Octanol/air (Koa) model: 5.74E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.81E-005
Mackay model : 0.000217
Octanol/air (Koa) model: 0.00457
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.3662 E-12 cm3/molecule-sec
Half-Life = 0.279 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.345 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000158 (Junge-Pankow, Mackay avg)
0.00457 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 586 L/kg (MCI method)
Log Koc: 2.768 (MCI method)
Koc : 491 L/kg (Kow method)
Log Koc: 2.691 (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 = 1.510 (BCF = 32.38 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8250 days (HL = 0.1496 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.492 (BCF = 31.02)
Log BAF Arnot-Gobas method (upper trophic) = 1.492 (BAF = 31.02)
log Kow used: 2.79 (estimated)
Volatilization from Water:
Henry LC: 1.23E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 615 hours (25.63 days)
Half-Life from Model Lake : 6817 hours (284.1 days)
Removal In Wastewater Treatment:
Total removal: 4.32 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.14 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.62 6.69 1000
Water 24.9 360 1000
Soil 73.9 720 1000
Sediment 0.558 3.24e+003 0
Persistence Time: 466 hr