This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 6553-80-6
SMILES : C1(C(=O)OC(C)C)CCCCC1
CHEM :
MOL FOR: C10 H18 O2
MOL WT : 170.25
------------------------------ 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) = 3.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 207.63 (Adapted Stein & Brown method)
Melting Pt (deg C): -14.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.246 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 32.8 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 56.85
log Kow used: 3.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 503.85 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.62E-004 atm-m3/mole (5.69E+001 Pa-m3/mole)
Group Method: 3.70E-004 atm-m3/mole (3.75E+001 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: 9.693E-004 atm-m3/mole (9.822E+001 Pa-m3/mole)
VP: 0.246 mm Hg (source: MPBPVP)
WS: 56.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.55 (KowWin est)
Log Kaw used: -1.639 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.189
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8407
Biowin2 (Non-Linear Model) : 0.9907
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9631 (weeks )
Biowin4 (Primary Survey Model) : 3.8311 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6106
Biowin6 (MITI Non-Linear Model): 0.7406
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1223
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): 30.1 Pa (0.226 mm Hg)
Log Koa (Koawin est ): 5.189
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.96E-008
Octanol/air (Koa) model: 3.79E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.6E-006
Mackay model : 7.96E-006
Octanol/air (Koa) model: 3.03E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.4137 E-12 cm3/molecule-sec
Half-Life = 0.937 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.245 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.78E-006 (Junge-Pankow, Mackay avg)
3.03E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 187.7 L/kg (MCI method)
Log Koc: 2.273 (MCI method)
Koc : 665.5 L/kg (Kow method)
Log Koc: 2.823 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.602E-003 L/mol-sec
Kb Half-Life at pH 8: 2.553 years
Kb Half-Life at pH 7: 25.532 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.010 (BCF = 102.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8499 days (HL = 0.1413 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.714 (BCF = 51.73)
Log BAF Arnot-Gobas method (upper trophic) = 1.714 (BAF = 51.73)
log Kow used: 3.55 (estimated)
Volatilization from Water:
Henry LC: 0.00037 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.396 hours
Half-Life from Model Lake : 146.5 hours (6.102 days)
Removal In Wastewater Treatment:
Total removal: 25.80 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 13.12 percent
Total to Air: 12.51 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.8 22.5 1000
Water 23 360 1000
Soil 73 720 1000
Sediment 0.209 3.24e+003 0
Persistence Time: 342 hr