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CAS Number: 142173-08-8
SMILES : CC1CC(=O)CC(C1(C=CC(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) = 1.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 342.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 109.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.11E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 8.15E-005 (Modified Grain method)
Subcooled liquid VP: 4.15E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000554 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1818
log Kow used: 1.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 94489 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.37E-010 atm-m3/mole (4.43E-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: 1.001E-010 atm-m3/mole (1.014E-005 Pa-m3/mole)
VP: 6.11E-007 mm Hg (source: MPBPVP)
WS: 1.82E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.46 (KowWin est)
Log Kaw used: -7.748 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.208
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) : 0.4682
Biowin6 (MITI Non-Linear Model): 0.2702
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9233
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): 0.000553 Pa (4.15E-006 mm Hg)
Log Koa (Koawin est ): 9.208
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00542
Octanol/air (Koa) model: 0.000396
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.164
Mackay model : 0.303
Octanol/air (Koa) model: 0.0307
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.6131 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 102.2131 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.357 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.256 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.233 (Junge-Pankow, Mackay avg)
0.0307 (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 : 12.75 L/kg (Kow method)
Log Koc: 1.105 (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 = 0.628 (BCF = 4.244 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3164 days (HL = 0.04827 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.436 (BCF = 2.729)
Log BAF Arnot-Gobas method (upper trophic) = 0.436 (BAF = 2.729)
log Kow used: 1.46 (estimated)
Volatilization from Water:
Henry LC: 4.37E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.016E+006 hours (8.398E+004 days)
Half-Life from Model Lake : 2.199E+007 hours (9.162E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.96 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.87 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 0.00607 2.57 1000
Water 35.3 900 1000
Soil 64.7 1.8e+003 1000
Sediment 0.0842 8.1e+003 0
Persistence Time: 1.12e+003 hr