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: 3285-00-5
SMILES : O1C(=O)CCC1(CCCC)C
CHEM :
MOL FOR: C9 H16 O2
MOL WT : 156.23
------------------------------ 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) = 2.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 256.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 19.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0191 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.55 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1293
log Kow used: 2.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 335.81 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.23E-004 atm-m3/mole (4.29E+001 Pa-m3/mole)
Group Method: 1.09E-004 atm-m3/mole (1.11E+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: 3.037E-006 atm-m3/mole (3.077E-001 Pa-m3/mole)
VP: 0.0191 mm Hg (source: MPBPVP)
WS: 1.29E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.04 (KowWin est)
Log Kaw used: -1.762 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.802
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7719
Biowin2 (Non-Linear Model) : 0.9932
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0804 (weeks )
Biowin4 (Primary Survey Model) : 3.9669 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8472
Biowin6 (MITI Non-Linear Model): 0.9347
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0348
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): 2.53 Pa (0.019 mm Hg)
Log Koa (Koawin est ): 3.802
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.18E-006
Octanol/air (Koa) model: 1.56E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.28E-005
Mackay model : 9.47E-005
Octanol/air (Koa) model: 1.24E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.4418 E-12 cm3/molecule-sec
Half-Life = 1.966 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.586 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.87E-005 (Junge-Pankow, Mackay avg)
1.24E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 98.54 L/kg (MCI method)
Log Koc: 1.994 (MCI method)
Koc : 97.25 L/kg (Kow method)
Log Koc: 1.988 (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 = 1.012 (BCF = 10.28 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5807 days (HL = 0.02626 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.681 (BCF = 4.799)
Log BAF Arnot-Gobas method (upper trophic) = 0.681 (BAF = 4.799)
log Kow used: 2.04 (estimated)
Volatilization from Water:
Henry LC: 0.000109 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.989 hours
Half-Life from Model Lake : 192 hours (7.998 days)
Removal In Wastewater Treatment:
Total removal: 7.44 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.10 percent
Total to Air: 5.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.74 47.2 1000
Water 25.5 360 1000
Soil 69.6 720 1000
Sediment 0.148 3.24e+003 0
Persistence Time: 387 hr