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CAS Number: 100347-96-4
SMILES : O=C1C(=C(C)C)CC2C(CCC(=O)C)C2(C)C1
CHEM :
MOL FOR: C15 H22 O2
MOL WT : 234.34
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 324.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 101.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000187 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0249 (Modified Grain method)
Subcooled liquid VP: 0.00103 mm Hg (25 deg C, Mod-Grain method)
: 0.138 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 42.83
log Kow used: 3.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 25.217 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.20E-008 atm-m3/mole (7.30E-003 Pa-m3/mole)
Group Method: 3.62E-009 atm-m3/mole (3.67E-004 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.346E-006 atm-m3/mole (1.364E-001 Pa-m3/mole)
VP: 0.000187 mm Hg (source: MPBPVP)
WS: 42.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.31 (KowWin est)
Log Kaw used: -5.531 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.841
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4657
Biowin2 (Non-Linear Model) : 0.0498
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4242 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3118 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4829
Biowin6 (MITI Non-Linear Model): 0.2645
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7094
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): 0.137 Pa (0.00103 mm Hg)
Log Koa (Koawin est ): 8.841
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.18E-005
Octanol/air (Koa) model: 0.00017
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000788
Mackay model : 0.00174
Octanol/air (Koa) model: 0.0134
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 107.0381 E-12 cm3/molecule-sec
Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.199 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec
Half-Life = 0.024 Days (at 7E11 mol/cm3)
Half-Life = 34.337 Min
Fraction sorbed to airborne particulates (phi):
0.00127 (Junge-Pankow, Mackay avg)
0.0134 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 274.5 L/kg (MCI method)
Log Koc: 2.439 (MCI method)
Koc : 1403 L/kg (Kow method)
Log Koc: 3.147 (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 = 1.852 (BCF = 71.12 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1154 days (HL = 1.304 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.191 (BCF = 155.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.191 (BAF = 155.4)
log Kow used: 3.31 (estimated)
Volatilization from Water:
Henry LC: 3.62E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.476E+005 hours (1.032E+004 days)
Half-Life from Model Lake : 2.701E+006 hours (1.125E+005 days)
Removal In Wastewater Treatment:
Total removal: 9.38 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.23 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 0.0124 0.462 1000
Water 17.5 900 1000
Soil 82.2 1.8e+003 1000
Sediment 0.272 8.1e+003 0
Persistence Time: 1.23e+003 hr