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CAS Number: 113472-20-1
SMILES : CC(=CCO)C=CC1(O)C(C)=CC(=O)CC1(C)C
CHEM :
MOL FOR: C15 H22 O3
MOL WT : 250.34
------------------------------ 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) = 2.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 380.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 135.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.29E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.05E-006 (Modified Grain method)
Subcooled liquid VP: 2.96E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.94E-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): 154.5
log Kow used: 2.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2919.6 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 : 3.60E-010 atm-m3/mole (3.65E-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: 4.882E-011 atm-m3/mole (4.947E-006 Pa-m3/mole)
VP: 2.29E-008 mm Hg (source: MPBPVP)
WS: 155 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.56 (KowWin est)
Log Kaw used: -7.832 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.392
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4261
Biowin2 (Non-Linear Model) : 0.0346
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3592 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2869 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4770
Biowin6 (MITI Non-Linear Model): 0.2301
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7979
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): 3.95E-005 Pa (2.96E-007 mm Hg)
Log Koa (Koawin est ): 10.392
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.076
Octanol/air (Koa) model: 0.00605
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.733
Mackay model : 0.859
Octanol/air (Koa) model: 0.326
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 273.2272 E-12 cm3/molecule-sec
Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.186 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 35.360001 E-17 cm3/molecule-sec
Half-Life = 0.032 Days (at 7E11 mol/cm3)
Half-Life = 46.670 Min
Fraction sorbed to airborne particulates (phi):
0.796 (Junge-Pankow, Mackay avg)
0.326 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 13.28 L/kg (MCI method)
Log Koc: 1.123 (MCI method)
Koc : 51.74 L/kg (Kow method)
Log Koc: 1.714 (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 = 1.354 (BCF = 22.58 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7356 days (HL = 0.1838 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.390 (BCF = 24.57)
Log BAF Arnot-Gobas method (upper trophic) = 1.390 (BAF = 24.57)
log Kow used: 2.56 (estimated)
Volatilization from Water:
Henry LC: 3.6E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.573E+006 hours (1.072E+005 days)
Half-Life from Model Lake : 2.807E+007 hours (1.17E+006 days)
Removal In Wastewater Treatment:
Total removal: 3.28 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.17 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 0.0107 0.426 1000
Water 35.5 900 1000
Soil 64.4 1.8e+003 1000
Sediment 0.0902 8.1e+003 0
Persistence Time: 952 hr