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CAS Num: 000123-99-9
SMILES : O=C(O)CCCCCCCC(=O)O
CHEM : Nonanedioic acid
MOL FOR: C9 H16 O4
MOL WT : 188.23
------------------------------ 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) = 1.70
Log Kow (Exper. database match) = 1.57
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 348.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 127.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.29E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00305 (Modified Grain method)
MP (exp database): 106.5 deg C
BP (exp database): 286.5 @ 100 mm Hg deg C
VP (exp database): 1.07E-08 mm Hg (1.43E-006 Pa) at 25 deg C
Subcooled liquid VP: 6.85E-008 mm Hg (25 deg C, exp database VP )
: 9.13E-006 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5684
log Kow used: 1.57 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2400 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1333.6 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 : 2.23E-011 atm-m3/mole (2.26E-006 Pa-m3/mole)
Group Method: 2.28E-012 atm-m3/mole (2.31E-007 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: 9.978E-010 atm-m3/mole (1.011E-004 Pa-m3/mole)
VP: 2.29E-005 mm Hg (source: MPBPVP)
WS: 5.68E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.57 (exp database)
Log Kaw used: -9.040 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.610
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8033
Biowin2 (Non-Linear Model) : 0.8351
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5124 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3473 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8604
Biowin6 (MITI Non-Linear Model): 0.9143
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3916
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): 9.13E-006 Pa (6.85E-008 mm Hg)
Log Koa (Koawin est ): 10.610
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.328
Octanol/air (Koa) model: 0.01
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.922
Mackay model : 0.963
Octanol/air (Koa) model: 0.444
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.8285 E-12 cm3/molecule-sec
Half-Life = 1.088 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.059 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.943 (Junge-Pankow, Mackay avg)
0.444 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 147.4 L/kg (MCI method)
Log Koc: 2.168 (MCI method)
Koc : 10.57 L/kg (Kow method)
Log Koc: 1.024 (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) = -0.6073 days (HL = 0.247 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.642 (BCF = 4.382)
Log BAF Arnot-Gobas method (upper trophic) = 0.642 (BAF = 4.382)
log Kow used: 1.57 (expkow database)
Volatilization from Water:
Henry LC: 2.28E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.523E+008 hours (1.468E+007 days)
Half-Life from Model Lake : 3.843E+009 hours (1.601E+008 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 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 6.84e-005 26.1 1000
Water 19.7 208 1000
Soil 80.1 416 1000
Sediment 0.126 1.87e+003 0
Persistence Time: 457 hr