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CAS Number: 490-06-2
SMILES : Cc1c(c(c(cc1)C(C)C)O)O
CHEM : 3-methyl-6-propan-2-ylbenzene-1,2-diol
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) = 3.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 287.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 84.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000144 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0192 (Modified Grain method)
Subcooled liquid VP: 0.000538 mm Hg (25 deg C, Mod-Grain method)
: 0.0717 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 622.2
log Kow used: 3.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5884.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.25E-010 atm-m3/mole (1.27E-005 Pa-m3/mole)
Group Method: 1.99E-010 atm-m3/mole (2.01E-005 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: 5.062E-008 atm-m3/mole (5.129E-003 Pa-m3/mole)
VP: 0.000144 mm Hg (source: MPBPVP)
WS: 622 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.04 (KowWin est)
Log Kaw used: -8.292 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.332
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0094
Biowin2 (Non-Linear Model) : 0.9739
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7949 (weeks )
Biowin4 (Primary Survey Model) : 3.5502 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3950
Biowin6 (MITI Non-Linear Model): 0.3900
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1944
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): 0.0717 Pa (0.000538 mm Hg)
Log Koa (Koawin est ): 11.332
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.18E-005
Octanol/air (Koa) model: 0.0527
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00151
Mackay model : 0.00333
Octanol/air (Koa) model: 0.808
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 74.7681 E-12 cm3/molecule-sec
Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.717 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00242 (Junge-Pankow, Mackay avg)
0.808 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1962 L/kg (MCI method)
Log Koc: 3.293 (MCI method)
Koc : 871.6 L/kg (Kow method)
Log Koc: 2.940 (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 = 1.670 (BCF = 46.78 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5745 days (HL = 0.02664 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.020 (BCF = 10.47)
Log BAF Arnot-Gobas method (upper trophic) = 1.020 (BAF = 10.47)
log Kow used: 3.04 (estimated)
Volatilization from Water:
Henry LC: 1.99E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.793E+006 hours (1.58E+005 days)
Half-Life from Model Lake : 4.138E+007 hours (1.724E+006 days)
Removal In Wastewater Treatment:
Total removal: 6.04 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 5.92 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00341 3.43 1000
Water 16.1 360 1000
Soil 82.9 720 1000
Sediment 1.03 3.24e+003 0
Persistence Time: 783 hr