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CAS Number: 1422-27-1
SMILES : CC(CCCCCCCC(=O)O)O
CHEM :
MOL FOR: C10 H20 O3
MOL WT : 188.27
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 320.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 94.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.93E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00106 (Modified Grain method)
Subcooled liquid VP: 3.69E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00492 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3087
log Kow used: 2.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4978.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.93E-010 atm-m3/mole (1.96E-005 Pa-m3/mole)
Group Method: 8.88E-011 atm-m3/mole (9.00E-006 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: 6.364E-010 atm-m3/mole (6.448E-005 Pa-m3/mole)
VP: 7.93E-006 mm Hg (source: MPBPVP)
WS: 3.09E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.48 (KowWin est)
Log Kaw used: -8.103 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.583
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8893
Biowin2 (Non-Linear Model) : 0.8905
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3077 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0911 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7900
Biowin6 (MITI Non-Linear Model): 0.8962
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0921
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): 0.00492 Pa (3.69E-005 mm Hg)
Log Koa (Koawin est ): 10.583
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00061
Octanol/air (Koa) model: 0.0094
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0215
Mackay model : 0.0465
Octanol/air (Koa) model: 0.429
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.5189 E-12 cm3/molecule-sec
Half-Life = 0.578 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.931 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.034 (Junge-Pankow, Mackay avg)
0.429 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 13.06 L/kg (Kow method)
Log Koc: 1.116 (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) = -0.7165 days (HL = 0.1921 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.342 (BCF = 21.99)
Log BAF Arnot-Gobas method (upper trophic) = 1.342 (BAF = 21.99)
log Kow used: 2.48 (estimated)
Volatilization from Water:
Henry LC: 8.88E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.047E+006 hours (3.769E+005 days)
Half-Life from Model Lake : 9.869E+007 hours (4.112E+006 days)
Removal In Wastewater Treatment:
Total removal: 3.04 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.94 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 0.00299 13.9 1000
Water 28.1 208 1000
Soil 71.8 416 1000
Sediment 0.0592 1.87e+003 0
Persistence Time: 414 hr