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CAS Num: 000536-60-7
SMILES : OCc(ccc(c1)C(C)C)c1
CHEM : Benzenemethanol, 4-(1-methylethyl)-
MOL FOR: C10 H14 O1
MOL WT : 150.22
------------------------------ 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) = 2.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 250.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00316 (Modified Grain method)
VP (Pa, 25 deg C) : 0.422 (Modified Grain method)
MP (exp database): 28 deg C
BP (exp database): 249 deg C
Subcooled liquid VP: 0.00337 mm Hg (25 deg C, Mod-Grain method)
: 0.449 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1687
log Kow used: 2.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1892.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.23E-007 atm-m3/mole (4.28E-002 Pa-m3/mole)
Group Method: 1.07E-007 atm-m3/mole (1.08E-002 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: 3.702E-007 atm-m3/mole (3.751E-002 Pa-m3/mole)
VP: 0.00316 mm Hg (source: MPBPVP)
WS: 1.69E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.53 (KowWin est)
Log Kaw used: -4.762 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.292
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8894
Biowin2 (Non-Linear Model) : 0.9289
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9523 (weeks )
Biowin4 (Primary Survey Model) : 3.6919 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3946
Biowin6 (MITI Non-Linear Model): 0.4627
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3393
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): 0.449 Pa (0.00337 mm Hg)
Log Koa (Koawin est ): 7.292
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.68E-006
Octanol/air (Koa) model: 4.81E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000241
Mackay model : 0.000534
Octanol/air (Koa) model: 0.000385
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.5140 E-12 cm3/molecule-sec
Half-Life = 0.929 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.147 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000387 (Junge-Pankow, Mackay avg)
0.000385 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 102.7 L/kg (MCI method)
Log Koc: 2.012 (MCI method)
Koc : 81.86 L/kg (Kow method)
Log Koc: 1.913 (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 = 1.082 (BCF = 12.07 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6992 days (HL = 0.1999 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.386 (BCF = 24.34)
Log BAF Arnot-Gobas method (upper trophic) = 1.386 (BAF = 24.34)
log Kow used: 2.53 (estimated)
Volatilization from Water:
Henry LC: 1.07E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6708 hours (279.5 days)
Half-Life from Model Lake : 7.328E+004 hours (3053 days)
Removal In Wastewater Treatment:
Total removal: 3.19 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.08 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.924 22.3 1000
Water 23.7 360 1000
Soil 75.3 720 1000
Sediment 0.141 3.24e+003 0
Persistence Time: 557 hr