SMILES : O=C(O)CCC(CCCCC)C
CHEM : Nonanoic acid, 4-methyl-
CAS NUM: 045019-28-1
MOL FOR: C10 H20 O2
MOL WT : 172.27
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 3.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 268.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 59.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0048 (Modified Grain method)
Subcooled liquid VP: 0.00997 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 64.05
log Kow used: 3.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 187.51 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Surfactants-anionic-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.28E-006 atm-m3/mole
Group Method: 5.60E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.699E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.94 (KowWin est)
Log Kaw used: -3.666 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.606
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8467
Biowin2 (Non-Linear Model) : 0.9548
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4814 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2538 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6274
Biowin6 (MITI Non-Linear Model): 0.7691
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5361
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): 1.33 Pa (0.00997 mm Hg)
Log Koa (Koawin est ): 7.606
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.26E-006
Octanol/air (Koa) model: 9.91E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.15E-005
Mackay model : 0.000181
Octanol/air (Koa) model: 0.000792
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.4522 E-12 cm3/molecule-sec
Half-Life = 0.934 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.208 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000131 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 76.54
Log Koc: 1.884
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 3.94 (estimated)
Volatilization from Water:
Henry LC: 5.6E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 209.7 hours (8.736 days)
Half-Life from Model Lake : 1622 hours (67.57 days)
Removal In Wastewater Treatment:
Total removal: 27.59 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 27.07 percent
Total to Air: 0.23 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.76 22.4 1000
Water 26.2 208 1000
Soil 69.1 416 1000
Sediment 1.89 1.87e+003 0
Persistence Time: 292 hr