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CAS Number: 1686-20-0
SMILES : OC(C)(C)C1C=CC(=CC1)C
CHEM : 2-(4-methylcyclohexa-2,4-dien-1-yl)propan-2-ol
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ 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) = 3.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 216.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 13.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0263 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.51 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 523
log Kow used: 3.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1493 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.13E-005 atm-m3/mole (1.15E+000 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: 1.007E-005 atm-m3/mole (1.021E+000 Pa-m3/mole)
VP: 0.0263 mm Hg (source: MPBPVP)
WS: 523 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.12 (KowWin est)
Log Kaw used: -3.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.455
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4911
Biowin2 (Non-Linear Model) : 0.2939
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6506 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4747 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3788
Biowin6 (MITI Non-Linear Model): 0.2280
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0380
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): 3.2 Pa (0.024 mm Hg)
Log Koa (Koawin est ): 6.455
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.37E-007
Octanol/air (Koa) model: 7E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.39E-005
Mackay model : 7.5E-005
Octanol/air (Koa) model: 5.6E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 201.5260 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.637 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec
Half-Life = 0.011 Days (at 7E11 mol/cm3)
Half-Life = 16.502 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.44E-005 (Junge-Pankow, Mackay avg)
5.6E-005 (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 : 173.5 L/kg (Kow method)
Log Koc: 2.239 (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 = 1.723 (BCF = 52.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1272 days (HL = 0.746 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.981 (BCF = 95.69)
Log BAF Arnot-Gobas method (upper trophic) = 1.981 (BAF = 95.69)
log Kow used: 3.12 (estimated)
Volatilization from Water:
Henry LC: 1.13E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 65.19 hours (2.716 days)
Half-Life from Model Lake : 814.6 hours (33.94 days)
Removal In Wastewater Treatment:
Total removal: 7.42 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.69 percent
Total to Air: 0.60 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0151 0.226 1000
Water 26 900 1000
Soil 73.9 1.8e+003 1000
Sediment 0.146 8.1e+003 0
Persistence Time: 827 hr