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CAS Number: 30666-87-6
SMILES : O=C(CC(c1ccc(cc1)C)C)CC(C)C
CHEM :
MOL FOR: C15 H22 O1
MOL WT : 218.34
------------------------------ 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) = 4.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 292.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 50.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00167 (Modified Grain method)
VP (Pa, 25 deg C) : 0.222 (Modified Grain method)
Subcooled liquid VP: 0.00288 mm Hg (25 deg C, Mod-Grain method)
: 0.384 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.063
log Kow used: 4.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.3899 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.82E-005 atm-m3/mole (1.84E+000 Pa-m3/mole)
Group Method: 5.87E-006 atm-m3/mole (5.95E-001 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: 6.793E-005 atm-m3/mole (6.883E+000 Pa-m3/mole)
VP: 0.00167 mm Hg (source: MPBPVP)
WS: 7.06 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.33 (KowWin est)
Log Kaw used: -3.128 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.458
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7598
Biowin2 (Non-Linear Model) : 0.6478
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5445 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3734 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2943
Biowin6 (MITI Non-Linear Model): 0.2542
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7433
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): 0.384 Pa (0.00288 mm Hg)
Log Koa (Koawin est ): 7.458
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.81E-006
Octanol/air (Koa) model: 7.05E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000282
Mackay model : 0.000625
Octanol/air (Koa) model: 0.000563
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.6185 E-12 cm3/molecule-sec
Half-Life = 0.453 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.434 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000453 (Junge-Pankow, Mackay avg)
0.000563 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2362 L/kg (MCI method)
Log Koc: 3.373 (MCI method)
Koc : 3279 L/kg (Kow method)
Log Koc: 3.516 (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 = 2.523 (BCF = 333.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0896 days (HL = 1.229 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.623 (BCF = 419.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.623 (BAF = 420)
log Kow used: 4.33 (estimated)
Volatilization from Water:
Henry LC: 5.87E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 148.9 hours (6.204 days)
Half-Life from Model Lake : 1748 hours (72.84 days)
Removal In Wastewater Treatment:
Total removal: 47.01 percent
Total biodegradation: 0.45 percent
Total sludge adsorption: 46.39 percent
Total to Air: 0.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.431 10.9 1000
Water 17.2 900 1000
Soil 80.1 1.8e+003 1000
Sediment 2.31 8.1e+003 0
Persistence Time: 1.07e+003 hr