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CAS Number: 20482-29-5
SMILES : CC(C)C1=CC(C(C(C1)O)(C)C=C)C(=C)C
CHEM :
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------------ 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) = 5.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 289.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 52.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000149 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0198 (Modified Grain method)
Subcooled liquid VP: 0.000267 mm Hg (25 deg C, Mod-Grain method)
: 0.0356 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.589
log Kow used: 5.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.9674 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.27E-005 atm-m3/mole (4.32E+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: 1.669E-005 atm-m3/mole (1.691E+000 Pa-m3/mole)
VP: 0.000149 mm Hg (source: MPBPVP)
WS: 2.59 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.42 (KowWin est)
Log Kaw used: -2.758 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.178
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6174
Biowin2 (Non-Linear Model) : 0.3261
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6601 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5058 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3181
Biowin6 (MITI Non-Linear Model): 0.0906
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3318
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): 0.0356 Pa (0.000267 mm Hg)
Log Koa (Koawin est ): 8.178
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.43E-005
Octanol/air (Koa) model: 3.7E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00303
Mackay model : 0.0067
Octanol/air (Koa) model: 0.00295
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 181.1255 E-12 cm3/molecule-sec
Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.709 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.375000 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.188 Min
Fraction sorbed to airborne particulates (phi):
0.00487 (Junge-Pankow, Mackay avg)
0.00295 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1259 L/kg (MCI method)
Log Koc: 3.100 (MCI method)
Koc : 3248 L/kg (Kow method)
Log Koc: 3.512 (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 = 3.246 (BCF = 1760 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7085 days (HL = 5.111 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.258 (BCF = 1809)
Log BAF Arnot-Gobas method (upper trophic) = 3.376 (BAF = 2377)
log Kow used: 5.42 (estimated)
Volatilization from Water:
Henry LC: 4.27E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 21.87 hours
Half-Life from Model Lake : 363 hours (15.13 days)
Removal In Wastewater Treatment:
Total removal: 87.23 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 86.32 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 0.0245 0.431 1000
Water 15.8 900 1000
Soil 83 1.8e+003 1000
Sediment 1.1 8.1e+003 0
Persistence Time: 1e+003 hr