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CAS Number: 58253-27-3
SMILES : CCCCCC(CC(=O)CCC1CCC(C(C1)OC)O)O
CHEM : 5-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)decan-3-one
MOL FOR: C17 H32 O4
MOL WT : 300.44
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 405.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 143.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.39E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 4.52E-007 (Modified Grain method)
Subcooled liquid VP: 5.42E-008 mm Hg (25 deg C, Mod-Grain method)
: 7.23E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 97.87
log Kow used: 2.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5655.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
a-,b-Ketone alcohol
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.36E-011 atm-m3/mole (1.38E-006 Pa-m3/mole)
Group Method: 4.66E-016 atm-m3/mole (4.72E-011 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: 1.369E-011 atm-m3/mole (1.387E-006 Pa-m3/mole)
VP: 3.39E-009 mm Hg (source: MPBPVP)
WS: 97.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.45 (KowWin est)
Log Kaw used: -9.255 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.705
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6899
Biowin2 (Non-Linear Model) : 0.2572
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1224 (weeks )
Biowin4 (Primary Survey Model) : 3.9103 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6524
Biowin6 (MITI Non-Linear Model): 0.4635
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2500
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 7.23E-006 Pa (5.42E-008 mm Hg)
Log Koa (Koawin est ): 11.705
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.415
Octanol/air (Koa) model: 0.124
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.937
Mackay model : 0.971
Octanol/air (Koa) model: 0.909
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 81.4656 E-12 cm3/molecule-sec
Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.576 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.954 (Junge-Pankow, Mackay avg)
0.909 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 16.17 L/kg (MCI method)
Log Koc: 1.209 (MCI method)
Koc : 36.51 L/kg (Kow method)
Log Koc: 1.562 (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 v3.00):
Log BCF from regression-based method = 1.286 (BCF = 19.33 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0507 days (HL = 0.08899 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.191 (BCF = 15.52)
Log BAF Arnot-Gobas method (upper trophic) = 1.191 (BAF = 15.52)
log Kow used: 2.45 (estimated)
Volatilization from Water:
Henry LC: 1.36E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.462E+007 hours (3.109E+006 days)
Half-Life from Model Lake : 8.14E+008 hours (3.392E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.96 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.86 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 0.00515 3.15 1000
Water 28 360 1000
Soil 71.9 720 1000
Sediment 0.0702 3.24e+003 0
Persistence Time: 657 hr