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CAS Number: 18319-40-9
SMILES : CC1=CCC23CC1C(C)(CO)C3CCC2C
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) = 4.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 305.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 84.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.58E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00344 (Modified Grain method)
Subcooled liquid VP: 9.67E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0129 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 24.63
log Kow used: 4.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.9422 mg/L
ECOSAR Class Program (ECOSAR v1.00):
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: 3.037E-007 atm-m3/mole (3.077E-002 Pa-m3/mole)
VP: 2.58E-005 mm Hg (source: MPBPVP)
WS: 24.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.28 (KowWin est)
Log Kaw used: -3.285 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.565
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4335
Biowin2 (Non-Linear Model) : 0.0795
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4479 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3524 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5260
Biowin6 (MITI Non-Linear Model): 0.2769
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3476
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): 0.0129 Pa (9.67E-005 mm Hg)
Log Koa (Koawin est ): 7.565
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000233
Octanol/air (Koa) model: 9.02E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00833
Mackay model : 0.0183
Octanol/air (Koa) model: 0.000721
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 100.6288 E-12 cm3/molecule-sec
Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.275 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):
0.0133 (Junge-Pankow, Mackay avg)
0.000721 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1638 L/kg (MCI method)
Log Koc: 3.214 (MCI method)
Koc : 760.4 L/kg (Kow method)
Log Koc: 2.881 (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 = 2.490 (BCF = 308.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4831 days (HL = 3.042 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.886 (BCF = 769.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.890 (BAF = 776.2)
log Kow used: 4.28 (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: 44.47 percent
Total biodegradation: 0.43 percent
Total sludge adsorption: 43.66 percent
Total to Air: 0.38 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0251 0.511 1000
Water 17.1 900 1000
Soil 81.3 1.8e+003 1000
Sediment 1.58 8.1e+003 0
Persistence Time: 1.04e+003 hr