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CAS Num: 004996-48-9
SMILES : o1c(C(=O)OCCCCC)ccc1
CHEM :
MOL FOR: C10 H14 O3
MOL WT : 182.22
------------------------------ 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) = 2.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 239.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 26.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0449 (Modified Grain method)
VP (Pa, 25 deg C) : 5.99 (Modified Grain method)
Subcooled liquid VP: 0.0465 mm Hg (25 deg C, Mod-Grain method)
: 6.19 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 174.2
log Kow used: 2.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 363.31 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.08E-004 atm-m3/mole (1.09E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.180E-005 atm-m3/mole (6.262E+000 Pa-m3/mole)
VP: 0.0449 mm Hg (source: MPBPVP)
WS: 174 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.91 (KowWin est)
Log Kaw used: -2.355 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.265
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9434
Biowin2 (Non-Linear Model) : 0.9982
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2350 (weeks )
Biowin4 (Primary Survey Model) : 4.0829 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7365
Biowin6 (MITI Non-Linear Model): 0.8593
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4283
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): 6.2 Pa (0.0465 mm Hg)
Log Koa (Koawin est ): 5.265
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.84E-007
Octanol/air (Koa) model: 4.52E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.75E-005
Mackay model : 3.87E-005
Octanol/air (Koa) model: 3.61E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.0726 E-12 cm3/molecule-sec
Half-Life = 0.561 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.730 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.81E-005 (Junge-Pankow, Mackay avg)
3.61E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 406.6 L/kg (MCI method)
Log Koc: 2.609 (MCI method)
Koc : 294.5 L/kg (Kow method)
Log Koc: 2.469 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.397E-002 L/mol-sec
Kb Half-Life at pH 8: 95.539 days
Kb Half-Life at pH 7: 2.616 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.590 (BCF = 38.91 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0511 days (HL = 0.08891 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.404 (BCF = 25.35)
Log BAF Arnot-Gobas method (upper trophic) = 1.404 (BAF = 25.35)
log Kow used: 2.91 (estimated)
Volatilization from Water:
Henry LC: 0.000108 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.695 hours
Half-Life from Model Lake : 208 hours (8.669 days)
Removal In Wastewater Treatment:
Total removal: 9.89 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.73 percent
Total to Air: 5.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.6 13.5 1000
Water 22 360 1000
Soil 76.1 720 1000
Sediment 0.365 3.24e+003 0
Persistence Time: 423 hr