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CAS Number: 462-18-0
SMILES : O=C(CCCCCC)CCCCCC
CHEM : 7-Tridecanone
MOL FOR: C13 H26 O1
MOL WT : 198.35
------------------------------ 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) = 4.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 259.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0213 (Modified Grain method)
VP (Pa, 25 deg C) : 2.84 (Modified Grain method)
MP (exp database): 33 deg C
BP (exp database): 261 deg C
VP (exp database): 6.68E-03 mm Hg (8.91E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.00801 mm Hg (25 deg C, exp database VP )
: 1.07 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.53
log Kow used: 4.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.8957 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.43E-004 atm-m3/mole (8.54E+001 Pa-m3/mole)
Group Method: 1.25E-003 atm-m3/mole (1.27E+002 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: 1.227E-003 atm-m3/mole (1.243E+002 Pa-m3/mole)
VP: 0.0213 mm Hg (source: MPBPVP)
WS: 4.53 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.68 (KowWin est)
Log Kaw used: -1.463 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.143
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8768
Biowin2 (Non-Linear Model) : 0.9685
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3350 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0775 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7348
Biowin6 (MITI Non-Linear Model): 0.8773
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0905
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): 1.07 Pa (0.00801 mm Hg)
Log Koa (Koawin est ): 6.143
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.81E-006
Octanol/air (Koa) model: 3.41E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000101
Mackay model : 0.000225
Octanol/air (Koa) model: 2.73E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.9684 E-12 cm3/molecule-sec
Half-Life = 0.564 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.767 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000163 (Junge-Pankow, Mackay avg)
2.73E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1047 L/kg (MCI method)
Log Koc: 3.020 (MCI method)
Koc : 5121 L/kg (Kow method)
Log Koc: 3.709 (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 = 1.378 (BCF = 23.87 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0117 days (HL = 1.027 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.597 (BCF = 395.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.599 (BAF = 396.8)
log Kow used: 4.68 (estimated)
Volatilization from Water:
Henry LC: 0.00125 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.097 hours
Half-Life from Model Lake : 141 hours (5.874 days)
Removal In Wastewater Treatment:
Total removal: 72.18 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 59.21 percent
Total to Air: 12.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.26 13.5 1000
Water 21.9 208 1000
Soil 74.3 416 1000
Sediment 0.554 1.87e+003 0
Persistence Time: 239 hr