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CAS Num: 006738-23-4
SMILES : COc1c(C)cc(C)cc1
CHEM :
MOL FOR: C9 H12 O1
MOL WT : 136.20
------------------------------ 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) = 3.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 191.53 (Adapted Stein & Brown method)
Melting Pt (deg C): -5.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.537 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 71.5 (Mean VP of Antoine & Grain methods)
BP (exp database): 192 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 170.9
log Kow used: 3.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 97.743 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.88E-004 atm-m3/mole (3.93E+001 Pa-m3/mole)
Group Method: 4.99E-003 atm-m3/mole (5.06E+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: 5.631E-004 atm-m3/mole (5.706E+001 Pa-m3/mole)
VP: 0.537 mm Hg (source: MPBPVP)
WS: 171 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.17 (KowWin est)
Log Kaw used: -1.800 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.970
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9240
Biowin2 (Non-Linear Model) : 0.9888
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6904 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5913 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6102
Biowin6 (MITI Non-Linear Model): 0.7132
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0953
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): 65.2 Pa (0.489 mm Hg)
Log Koa (Koawin est ): 4.970
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.6E-008
Octanol/air (Koa) model: 2.29E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.66E-006
Mackay model : 3.68E-006
Octanol/air (Koa) model: 1.83E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.4163 E-12 cm3/molecule-sec
Half-Life = 0.320 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.841 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.67E-006 (Junge-Pankow, Mackay avg)
1.83E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 245.4 L/kg (MCI method)
Log Koc: 2.390 (MCI method)
Koc : 542.6 L/kg (Kow method)
Log Koc: 2.734 (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 = 1.758 (BCF = 57.22 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1836 days (HL = 0.6553 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.996 (BCF = 99.09)
Log BAF Arnot-Gobas method (upper trophic) = 1.996 (BAF = 99.09)
log Kow used: 3.17 (estimated)
Volatilization from Water:
Henry LC: 0.00499 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.328 hours
Half-Life from Model Lake : 112.3 hours (4.681 days)
Removal In Wastewater Treatment:
Total removal: 67.71 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 4.83 percent
Total to Air: 62.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.54 7.68 1000
Water 44.9 900 1000
Soil 49.9 1.8e+003 1000
Sediment 0.633 8.1e+003 0
Persistence Time: 181 hr