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CAS Number: 5208-37-7
SMILES : Cc1cc(ccc1)C(C)(C)O
CHEM :
MOL FOR: C10 H14 O1
MOL WT : 150.22
------------------------------ 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) = 2.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 228.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0115 (Modified Grain method)
VP (Pa, 25 deg C) : 1.53 (Modified Grain method)
Subcooled liquid VP: 0.0117 mm Hg (25 deg C, Mod-Grain method)
: 1.56 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1817
log Kow used: 2.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2779.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
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: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.251E-006 atm-m3/mole (1.268E-001 Pa-m3/mole)
VP: 0.0115 mm Hg (source: MPBPVP)
WS: 1.82E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.49 (KowWin est)
Log Kaw used: -4.762 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.252
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5468
Biowin2 (Non-Linear Model) : 0.4328
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5802 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4090 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4080
Biowin6 (MITI Non-Linear Model): 0.3577
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4108
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): 1.56 Pa (0.0117 mm Hg)
Log Koa (Koawin est ): 7.252
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.92E-006
Octanol/air (Koa) model: 4.39E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.95E-005
Mackay model : 0.000154
Octanol/air (Koa) model: 0.000351
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.5241 E-12 cm3/molecule-sec
Half-Life = 0.854 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.248 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000112 (Junge-Pankow, Mackay avg)
0.000351 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 77.25 L/kg (MCI method)
Log Koc: 1.888 (MCI method)
Koc : 77.79 L/kg (Kow method)
Log Koc: 1.891 (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 = 1.312 (BCF = 20.53 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2353 days (HL = 0.5816 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.465 (BCF = 29.21)
Log BAF Arnot-Gobas method (upper trophic) = 1.465 (BAF = 29.21)
log Kow used: 2.49 (estimated)
Volatilization from Water:
Henry LC: 4.23E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1698 hours (70.74 days)
Half-Life from Model Lake : 1.862E+004 hours (776 days)
Removal In Wastewater Treatment:
Total removal: 3.09 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.97 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.72 20.5 1000
Water 24.9 900 1000
Soil 74.3 1.8e+003 1000
Sediment 0.139 8.1e+003 0
Persistence Time: 960 hr