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CAS Number: 89-72-5
SMILES : Oc(c(ccc1)C(CC)C)c1
CHEM : 2-(1-Methylpropyl)phenol
MOL FOR: C10 H14 O1
MOL WT : 150.22
------------------------------ 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) = 3.46
Log Kow (Exper. database match) = 3.27
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 236.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0401 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.35 (Mean VP of Antoine & Grain methods)
MP (exp database): 16 deg C
BP (exp database): 228 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 464
log Kow used: 3.27 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 895.99 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.45E-006 atm-m3/mole (1.47E-001 Pa-m3/mole)
Group Method: 2.13E-006 atm-m3/mole (2.16E-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: 1.708E-005 atm-m3/mole (1.731E+000 Pa-m3/mole)
VP: 0.0401 mm Hg (source: MPBPVP)
WS: 464 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.27 (exp database)
Log Kaw used: -4.227 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.497
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8465
Biowin2 (Non-Linear Model) : 0.9138
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8487 (weeks )
Biowin4 (Primary Survey Model) : 3.6022 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4028
Biowin6 (MITI Non-Linear Model): 0.4722
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3206
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): 5 Pa (0.0375 mm Hg)
Log Koa (Koawin est ): 7.497
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6E-007
Octanol/air (Koa) model: 7.71E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.17E-005
Mackay model : 4.8E-005
Octanol/air (Koa) model: 0.000616
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.1147 E-12 cm3/molecule-sec
Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.910 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.48E-005 (Junge-Pankow, Mackay avg)
0.000616 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1745 L/kg (MCI method)
Log Koc: 3.242 (MCI method)
Koc : 795.6 L/kg (Kow method)
Log Koc: 2.901 (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 = 1.825 (BCF = 66.76 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5227 days (HL = 0.3001 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.883 (BCF = 76.31)
Log BAF Arnot-Gobas method (upper trophic) = 1.883 (BAF = 76.31)
log Kow used: 3.27 (expkow database)
Volatilization from Water:
Henry LC: 2.13E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 338.1 hours (14.09 days)
Half-Life from Model Lake : 3792 hours (158 days)
Removal In Wastewater Treatment:
Total removal: 8.87 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.61 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.547 5.82 1000
Water 24.2 360 1000
Soil 73.8 720 1000
Sediment 1.4 3.24e+003 0
Persistence Time: 470 hr