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CAS Number:
SMILES : CC2CCCC3(C)CC(O)C1CC23OC1(C)C
CHEM :
MOL FOR: C15 H26 O2
MOL WT : 238.37
------------------------------ 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) = 3.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 307.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 93.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.8E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0024 (Modified Grain method)
Subcooled liquid VP: 8.23E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 212.2
log Kow used: 3.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 175.97 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.35E-008 atm-m3/mole (1.37E-003 Pa-m3/mole)
Group Method: 2.34E-009 atm-m3/mole (2.37E-004 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: 2.661E-008 atm-m3/mole (2.696E-003 Pa-m3/mole)
VP: 1.8E-005 mm Hg (source: MPBPVP)
WS: 212 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.07 (KowWin est)
Log Kaw used: -6.258 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.328
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1064
Biowin2 (Non-Linear Model) : 0.0004
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1873 (months )
Biowin4 (Primary Survey Model) : 3.1632 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5061
Biowin6 (MITI Non-Linear Model): 0.1994
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0911
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): 0.011 Pa (8.23E-005 mm Hg)
Log Koa (Koawin est ): 9.328
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000273
Octanol/air (Koa) model: 0.000522
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00978
Mackay model : 0.0214
Octanol/air (Koa) model: 0.0401
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.8509 E-12 cm3/molecule-sec
Half-Life = 0.307 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.683 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0156 (Junge-Pankow, Mackay avg)
0.0401 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 302.4 L/kg (MCI method)
Log Koc: 2.481 (MCI method)
Koc : 132.2 L/kg (Kow method)
Log Koc: 2.121 (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 = 1.692 (BCF = 49.21 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0380 days (HL = 0.9163 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.972 (BCF = 93.72)
Log BAF Arnot-Gobas method (upper trophic) = 1.972 (BAF = 93.73)
log Kow used: 3.07 (estimated)
Volatilization from Water:
Henry LC: 1.35E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.696E+004 hours (2790 days)
Half-Life from Model Lake : 7.306E+005 hours (3.044E+004 days)
Removal In Wastewater Treatment:
Total removal: 6.33 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.20 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0531 7.37 1000
Water 12.8 1.44e+003 1000
Soil 86.9 2.88e+003 1000
Sediment 0.237 1.3e+004 0
Persistence Time: 2.2e+003 hr