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CAS Num: 003637-16-9
SMILES : O=C(O)CCCC(=O)CCCCCCC
CHEM : 5-OXODODECANOIC ACID
MOL FOR: C12 H22 O3
MOL WT : 214.31
------------------------------ 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) = 2.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 334.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 101.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.39E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00719 (Modified Grain method)
Subcooled liquid VP: 0.000303 mm Hg (25 deg C, Mod-Grain method)
: 0.0404 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 278.1
log Kow used: 2.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 460.53 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.56E-009 atm-m3/mole (3.60E-004 Pa-m3/mole)
Group Method: 6.14E-010 atm-m3/mole (6.23E-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: 5.465E-008 atm-m3/mole (5.538E-003 Pa-m3/mole)
VP: 5.39E-005 mm Hg (source: MPBPVP)
WS: 278 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.95 (KowWin est)
Log Kaw used: -6.837 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.787
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8335
Biowin2 (Non-Linear Model) : 0.8807
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3660 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1710 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8186
Biowin6 (MITI Non-Linear Model): 0.8995
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4676
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): 0.0404 Pa (0.000303 mm Hg)
Log Koa (Koawin est ): 9.787
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.43E-005
Octanol/air (Koa) model: 0.0015
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00268
Mackay model : 0.00591
Octanol/air (Koa) model: 0.107
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.6209 E-12 cm3/molecule-sec
Half-Life = 0.607 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.284 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00429 (Junge-Pankow, Mackay avg)
0.107 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 38.06 L/kg (MCI method)
Log Koc: 1.580 (MCI method)
Koc : 96.17 L/kg (Kow method)
Log Koc: 1.983 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4834 days (HL = 0.3286 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.740 (BCF = 55)
Log BAF Arnot-Gobas method (upper trophic) = 1.740 (BAF = 55)
log Kow used: 2.95 (estimated)
Volatilization from Water:
Henry LC: 6.14E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.396E+006 hours (5.816E+004 days)
Half-Life from Model Lake : 1.523E+007 hours (6.345E+005 days)
Removal In Wastewater Treatment:
Total removal: 5.29 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.17 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 0.0189 14.6 1000
Water 23 208 1000
Soil 76.9 416 1000
Sediment 0.0713 1.87e+003 0
Persistence Time: 437 hr