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CAS Number: 36151-01-6
SMILES : CC1=CC(=O)CC(C1(CCC(C)O)O)(C)C
CHEM :
MOL FOR: C13 H22 O3
MOL WT : 226.32
------------------------------ 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) = 1.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 342.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 115.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.19E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 6.92E-005 (Modified Grain method)
Subcooled liquid VP: 4.06E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000542 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 798.5
log Kow used: 1.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6521.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.75E-010 atm-m3/mole (2.79E-005 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: 1.936E-010 atm-m3/mole (1.961E-005 Pa-m3/mole)
VP: 5.19E-007 mm Hg (source: MPBPVP)
WS: 799 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.87 (KowWin est)
Log Kaw used: -7.949 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.819
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4375
Biowin2 (Non-Linear Model) : 0.0480
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4123 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3216 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5287
Biowin6 (MITI Non-Linear Model): 0.4328
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7172
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): 0.000541 Pa (4.06E-006 mm Hg)
Log Koa (Koawin est ): 9.819
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00554
Octanol/air (Koa) model: 0.00162
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.167
Mackay model : 0.307
Octanol/air (Koa) model: 0.115
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.1197 E-12 cm3/molecule-sec
Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.364 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.237 (Junge-Pankow, Mackay avg)
0.115 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 21.49 L/kg (Kow method)
Log Koc: 1.332 (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 = 0.904 (BCF = 8.013 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3471 days (HL = 0.04496 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.695 (BCF = 4.955)
Log BAF Arnot-Gobas method (upper trophic) = 0.695 (BAF = 4.955)
log Kow used: 1.87 (estimated)
Volatilization from Water:
Henry LC: 2.75E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.203E+006 hours (1.335E+005 days)
Half-Life from Model Lake : 3.494E+007 hours (1.456E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.14 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.05 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 0.00389 2.45 1000
Water 35.2 900 1000
Soil 64.7 1.8e+003 1000
Sediment 0.084 8.1e+003 0
Persistence Time: 1.13e+003 hr