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CAS Num: 027113-22-0
SMILES : Oc(ccc1CCC(=O)CCCCCCC)c(OC)c1
CHEM : 3-DECANONE, 1-(4-HYDROXY-3-METHOXYPHENYL)-
MOL FOR: C17 H26 O3
MOL WT : 278.39
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 383.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 140.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.2E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 4.27E-005 (Modified Grain method)
Subcooled liquid VP: 4.7E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000627 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.802
log Kow used: 4.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.969 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.79E-010 atm-m3/mole (1.81E-005 Pa-m3/mole)
Group Method: 9.30E-010 atm-m3/mole (9.42E-005 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: 3.083E-008 atm-m3/mole (3.124E-003 Pa-m3/mole)
VP: 3.2E-007 mm Hg (source: MPBPVP)
WS: 3.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.26 (KowWin est)
Log Kaw used: -8.136 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.396
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0327
Biowin2 (Non-Linear Model) : 0.9849
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7832 (weeks )
Biowin4 (Primary Survey Model) : 3.7412 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5768
Biowin6 (MITI Non-Linear Model): 0.6022
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0001
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): 0.000627 Pa (4.7E-006 mm Hg)
Log Koa (Koawin est ): 12.396
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00479
Octanol/air (Koa) model: 0.611
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.147
Mackay model : 0.277
Octanol/air (Koa) model: 0.98
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.1569 E-12 cm3/molecule-sec
Half-Life = 0.201 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.415 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.212 (Junge-Pankow, Mackay avg)
0.98 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5434 L/kg (MCI method)
Log Koc: 3.735 (MCI method)
Koc : 5010 L/kg (Kow method)
Log Koc: 3.700 (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 = 1.100 (BCF = 12.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7588 days (HL = 0.1743 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.857 (BCF = 71.89)
Log BAF Arnot-Gobas method (upper trophic) = 1.857 (BAF = 71.89)
log Kow used: 4.26 (estimated)
Volatilization from Water:
Henry LC: 9.3E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.05E+006 hours (4.377E+004 days)
Half-Life from Model Lake : 1.146E+007 hours (4.775E+005 days)
Removal In Wastewater Treatment:
Total removal: 43.12 percent
Total biodegradation: 0.42 percent
Total sludge adsorption: 42.69 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 0.0182 4.83 1000
Water 15.8 360 1000
Soil 81.5 720 1000
Sediment 2.63 3.24e+003 0
Persistence Time: 780 hr