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CAS Number: 66964-63-4
SMILES : CC1C2CC(C(CC2OC1(=O))(C)C=C)C(=C)C
CHEM :
MOL FOR: C15 H22 O2
MOL WT : 234.34
------------------------------ 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) = 4.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 330.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 66.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000153 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0204 (Modified Grain method)
Subcooled liquid VP: 0.000378 mm Hg (25 deg C, Mod-Grain method)
: 0.0504 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 10.64
log Kow used: 4.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5521 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.69E-004 atm-m3/mole (6.78E+001 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: 4.434E-006 atm-m3/mole (4.493E-001 Pa-m3/mole)
VP: 0.000153 mm Hg (source: MPBPVP)
WS: 10.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.02 (KowWin est)
Log Kaw used: -1.563 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.583
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6262
Biowin2 (Non-Linear Model) : 0.8847
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6094 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5852 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5477
Biowin6 (MITI Non-Linear Model): 0.2247
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0149
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): 0.0504 Pa (0.000378 mm Hg)
Log Koa (Koawin est ): 5.583
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.95E-005
Octanol/air (Koa) model: 9.4E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00215
Mackay model : 0.00474
Octanol/air (Koa) model: 7.52E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.7210 E-12 cm3/molecule-sec
Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.431 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.375000 E-17 cm3/molecule-sec
Half-Life = 0.833 Days (at 7E11 mol/cm3)
Half-Life = 20.003 Hrs
Fraction sorbed to airborne particulates (phi):
0.00344 (Junge-Pankow, Mackay avg)
7.52E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2596 L/kg (MCI method)
Log Koc: 3.414 (MCI method)
Koc : 1211 L/kg (Kow method)
Log Koc: 3.083 (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 = 2.319 (BCF = 208.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1587 days (HL = 1.441 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.592 (BCF = 390.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.592 (BAF = 391.1)
log Kow used: 4.02 (estimated)
Volatilization from Water:
Henry LC: 0.000669 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.902 hours
Half-Life from Model Lake : 160 hours (6.667 days)
Removal In Wastewater Treatment:
Total removal: 44.09 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 28.11 percent
Total to Air: 15.71 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.213 2.5 1000
Water 10.6 900 1000
Soil 87.6 1.8e+003 1000
Sediment 1.57 8.1e+003 0
Persistence Time: 878 hr