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CAS Number: 59462-26-9
SMILES : CC1CCc2c(C1)c3c(cc2C)occ3C
CHEM :
MOL FOR: C15 H18 O1
MOL WT : 214.31
------------------------------ 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) = 6.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 319.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 94.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000145 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0193 (Modified Grain method)
Subcooled liquid VP: 0.000685 mm Hg (25 deg C, Mod-Grain method)
: 0.0914 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.269
log Kow used: 6.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.35542 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.03E-004 atm-m3/mole (8.14E+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: 1.520E-004 atm-m3/mole (1.540E+001 Pa-m3/mole)
VP: 0.000145 mm Hg (source: MPBPVP)
WS: 0.269 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.02 (KowWin est)
Log Kaw used: -1.484 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.504
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8642
Biowin2 (Non-Linear Model) : 0.9067
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4262 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2644 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0951
Biowin6 (MITI Non-Linear Model): 0.0507
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5020
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): 0.0913 Pa (0.000685 mm Hg)
Log Koa (Koawin est ): 7.504
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.28E-005
Octanol/air (Koa) model: 7.83E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00119
Mackay model : 0.00262
Octanol/air (Koa) model: 0.000626
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 207.0850 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.620 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0019 (Junge-Pankow, Mackay avg)
0.000626 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.939E+004 L/kg (MCI method)
Log Koc: 4.595 (MCI method)
Koc : 1.676E+005 L/kg (Kow method)
Log Koc: 5.224 (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 = 3.636 (BCF = 4324 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2265 days (HL = 1.685 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.759 (BCF = 574.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.820 (BAF = 660)
log Kow used: 6.02 (estimated)
Volatilization from Water:
Henry LC: 0.000803 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.561 hours
Half-Life from Model Lake : 150.7 hours (6.279 days)
Removal In Wastewater Treatment:
Total removal: 92.35 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.96 percent
Total to Air: 0.63 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0759 1.24 1000
Water 7.89 900 1000
Soil 75.4 1.8e+003 1000
Sediment 16.6 8.1e+003 0
Persistence Time: 1.14e+003 hr