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CAS Number: 41653-72-9
SMILES : Cc1c(cc2c(c1)C(=CC(=O)C2(C)O)C(C)C)O
CHEM :
MOL FOR: C15 H18 O3
MOL WT : 246.31
------------------------------ 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) = 3.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 383.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 150.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.99E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.98E-006 (Modified Grain method)
Subcooled liquid VP: 5.73E-007 mm Hg (25 deg C, Mod-Grain method)
: 7.64E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 430.7
log Kow used: 3.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 139.56 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Vinyl/Allyl Ketones
Benzyl Alcohols
Ketone alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.82E-011 atm-m3/mole (2.85E-006 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: 2.250E-011 atm-m3/mole (2.280E-006 Pa-m3/mole)
VP: 2.99E-008 mm Hg (source: MPBPVP)
WS: 431 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.34 (KowWin est)
Log Kaw used: -8.938 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.278
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6237
Biowin2 (Non-Linear Model) : 0.2352
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4018 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2879 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2436
Biowin6 (MITI Non-Linear Model): 0.0887
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8500
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): 7.64E-005 Pa (5.73E-007 mm Hg)
Log Koa (Koawin est ): 12.278
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0393
Octanol/air (Koa) model: 0.466
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.586
Mackay model : 0.759
Octanol/air (Koa) model: 0.974
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 166.0523 E-12 cm3/molecule-sec
Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.773 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.673 (Junge-Pankow, Mackay avg)
0.974 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 226.7 L/kg (MCI method)
Log Koc: 2.355 (MCI method)
Koc : 529.1 L/kg (Kow method)
Log Koc: 2.724 (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 = 1.869 (BCF = 73.96 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7578 days (HL = 0.1747 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.744 (BCF = 55.45)
Log BAF Arnot-Gobas method (upper trophic) = 1.744 (BAF = 55.45)
log Kow used: 3.34 (estimated)
Volatilization from Water:
Henry LC: 2.82E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.258E+007 hours (1.358E+006 days)
Half-Life from Model Lake : 3.555E+008 hours (1.481E+007 days)
Removal In Wastewater Treatment:
Total removal: 9.87 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.72 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 0.000596 0.875 1000
Water 14.2 900 1000
Soil 85.6 1.8e+003 1000
Sediment 0.186 8.1e+003 0
Persistence Time: 1.71e+003 hr