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CAS Number:
SMILES : C=C3CCC1CC=2C3CC(OC(=O)C1C)C=2C
CHEM :
MOL FOR: C15 H20 O2
MOL WT : 232.33
------------------------------ 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) = 5.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 346.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 80.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.68E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00624 (Modified Grain method)
Subcooled liquid VP: 0.000157 mm Hg (25 deg C, Mod-Grain method)
: 0.0209 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.9498
log Kow used: 5.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.146 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 1.506E-005 atm-m3/mole (1.526E+000 Pa-m3/mole)
VP: 4.68E-005 mm Hg (source: MPBPVP)
WS: 0.95 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8111
Biowin2 (Non-Linear Model) : 0.9779
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8260 (weeks )
Biowin4 (Primary Survey Model) : 3.7415 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5066
Biowin6 (MITI Non-Linear Model): 0.2295
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3795
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0209 Pa (0.000157 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000143
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00515
Mackay model : 0.0113
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 62.5916 E-12 cm3/molecule-sec
Half-Life = 0.171 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.051 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.00824 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 893.1 L/kg (MCI method)
Log Koc: 2.951 (MCI method)
Koc : 5874 L/kg (Kow method)
Log Koc: 3.769 (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 = 3.138 (BCF = 1375 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4947 days (HL = 3.124 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.064 (BCF = 1160)
Log BAF Arnot-Gobas method (upper trophic) = 3.101 (BAF = 1261)
log Kow used: 5.26 (estimated)
Volatilization from Water:
Henry LC: 1.51E-005 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 60.8 hours (2.533 days)
Half-Life from Model Lake : 791.1 hours (32.96 days)
Removal In Wastewater Treatment:
Total removal: 84.42 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 83.62 percent
Total to Air: 0.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.366 3.48 1000
Water 24.1 360 1000
Soil 74.8 720 1000
Sediment 0.766 3.24e+003 0
Persistence Time: 456 hr