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CAS Number: 41610-70-2
SMILES : CC(C)C2CCC3(CO)C1C(C)=CCC3C12
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) = 3.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 302.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 78.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.47E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00462 (Modified Grain method)
Subcooled liquid VP: 0.000113 mm Hg (25 deg C, Mod-Grain method)
: 0.0151 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 51.79
log Kow used: 3.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.6375 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.27E-005 atm-m3/mole (1.28E+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: 1.943E-007 atm-m3/mole (1.968E-002 Pa-m3/mole)
VP: 3.47E-005 mm Hg (source: MPBPVP)
WS: 51.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.90 (KowWin est)
Log Kaw used: -3.285 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.185
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) : 0.4005
Biowin6 (MITI Non-Linear Model): 0.1389
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0197
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): 0.0151 Pa (0.000113 mm Hg)
Log Koa (Koawin est ): 7.185
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000199
Octanol/air (Koa) model: 3.76E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00714
Mackay model : 0.0157
Octanol/air (Koa) model: 0.000301
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 104.3461 E-12 cm3/molecule-sec
Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.230 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0114 (Junge-Pankow, Mackay avg)
0.000301 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1785 L/kg (MCI method)
Log Koc: 3.252 (MCI method)
Koc : 468.7 L/kg (Kow method)
Log Koc: 2.671 (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 = 2.240 (BCF = 173.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3905 days (HL = 2.457 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.664 (BCF = 460.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.665 (BAF = 462)
log Kow used: 3.90 (estimated)
Volatilization from Water:
Henry LC: 1.27E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 69.95 hours (2.915 days)
Half-Life from Model Lake : 887.6 hours (36.98 days)
Removal In Wastewater Treatment:
Total removal: 26.16 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 25.36 percent
Total to Air: 0.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0249 0.508 1000
Water 17 900 1000
Soil 81.2 1.8e+003 1000
Sediment 1.71 8.1e+003 0
Persistence Time: 1.04e+003 hr