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CAS Number: 473-17-6
SMILES : OC(C2CC1C(=CC=CC1(C)CC2)C)(C)C
CHEM :
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------------ 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) = 4.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 292.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 73.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.42E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0099 (Modified Grain method)
Subcooled liquid VP: 0.000211 mm Hg (25 deg C, Mod-Grain method)
: 0.0282 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 13.31
log Kow used: 4.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.613 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.06E-005 atm-m3/mole (2.08E+000 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: 1.616E-006 atm-m3/mole (1.638E-001 Pa-m3/mole)
VP: 7.42E-005 mm Hg (source: MPBPVP)
WS: 13.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.59 (KowWin est)
Log Kaw used: -3.075 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.665
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2748
Biowin2 (Non-Linear Model) : 0.0275
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2880 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2229 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2961
Biowin6 (MITI Non-Linear Model): 0.0814
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6524
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): 0.0281 Pa (0.000211 mm Hg)
Log Koa (Koawin est ): 7.665
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000107
Octanol/air (Koa) model: 1.14E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00384
Mackay model : 0.00846
Octanol/air (Koa) model: 0.000907
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 209.8042 E-12 cm3/molecule-sec
Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.612 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec
Half-Life = 0.033 Days (at 7E11 mol/cm3)
Half-Life = 48.221 Min
Fraction sorbed to airborne particulates (phi):
0.00615 (Junge-Pankow, Mackay avg)
0.000907 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1265 L/kg (MCI method)
Log Koc: 3.102 (MCI method)
Koc : 1129 L/kg (Kow method)
Log Koc: 3.053 (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 = 2.696 (BCF = 496.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9506 days (HL = 8.925 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.270 (BCF = 1862)
Log BAF Arnot-Gobas method (upper trophic) = 3.320 (BAF = 2091)
log Kow used: 4.59 (estimated)
Volatilization from Water:
Henry LC: 2.06E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 43.71 hours (1.821 days)
Half-Life from Model Lake : 601.3 hours (25.05 days)
Removal In Wastewater Treatment:
Total removal: 60.92 percent
Total biodegradation: 0.55 percent
Total sludge adsorption: 59.95 percent
Total to Air: 0.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0251 0.485 1000
Water 16.9 900 1000
Soil 81.9 1.8e+003 1000
Sediment 1.19 8.1e+003 0
Persistence Time: 1.02e+003 hr