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CAS Number: 32459-66-8
SMILES : CC(CCCCCCCCCC(=O)O)O
CHEM :
MOL FOR: C12 H24 O3
MOL WT : 216.32
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 3.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 345.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 111.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.02E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000136 (Modified Grain method)
Subcooled liquid VP: 7.19E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000959 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 321.3
log Kow used: 3.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 482.37 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 : 3.41E-010 atm-m3/mole (3.45E-005 Pa-m3/mole)
Group Method: 1.77E-010 atm-m3/mole (1.80E-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: 9.036E-010 atm-m3/mole (9.156E-005 Pa-m3/mole)
VP: 1.02E-006 mm Hg (source: MPBPVP)
WS: 321 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.46 (KowWin est)
Log Kaw used: -7.856 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.316
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8760
Biowin2 (Non-Linear Model) : 0.8452
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2457 (weeks )
Biowin4 (Primary Survey Model) : 4.0507 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8054
Biowin6 (MITI Non-Linear Model): 0.9007
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1441
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): 0.000959 Pa (7.19E-006 mm Hg)
Log Koa (Koawin est ): 11.316
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00313
Octanol/air (Koa) model: 0.0508
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.102
Mackay model : 0.2
Octanol/air (Koa) model: 0.803
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.3450 E-12 cm3/molecule-sec
Half-Life = 0.501 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.013 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.151 (Junge-Pankow, Mackay avg)
0.803 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 23.54 L/kg (MCI method)
Log Koc: 1.372 (MCI method)
Koc : 45.51 L/kg (Kow method)
Log Koc: 1.658 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4382 days (HL = 0.3646 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.008 (BCF = 101.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.008 (BAF = 101.8)
log Kow used: 3.46 (estimated)
Volatilization from Water:
Henry LC: 1.77E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.865E+006 hours (2.027E+005 days)
Half-Life from Model Lake : 5.307E+007 hours (2.211E+006 days)
Removal In Wastewater Treatment:
Total removal: 12.15 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 11.98 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 0.00396 12 1000
Water 25.7 360 1000
Soil 74.2 720 1000
Sediment 0.0725 3.24e+003 0
Persistence Time: 680 hr