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: 134359-15-2
SMILES : CC(=CCCC1(CCC(=O)O1)C)C
CHEM : 5-methyl-5-(4-methylpent-3-enyl)oxolan-2-one
MOL FOR: C11 H18 O2
MOL WT : 182.26
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 289.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 18.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00338 (Modified Grain method)
VP (Pa, 25 deg C) : 0.451 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 193.1
log Kow used: 2.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 120.11 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.74E-004 atm-m3/mole (7.85E+001 Pa-m3/mole)
Group Method: 4.99E-005 atm-m3/mole (5.06E+000 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: 4.198E-006 atm-m3/mole (4.253E-001 Pa-m3/mole)
VP: 0.00338 mm Hg (source: MPBPVP)
WS: 193 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.86 (KowWin est)
Log Kaw used: -1.500 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.360
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6510
Biowin2 (Non-Linear Model) : 0.9414
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7245 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6603 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7270
Biowin6 (MITI Non-Linear Model): 0.8217
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1734
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.451 Pa (0.00338 mm Hg)
Log Koa (Koawin est ): 4.360
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.66E-006
Octanol/air (Koa) model: 5.62E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00024
Mackay model : 0.000532
Octanol/air (Koa) model: 4.5E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 91.0334 E-12 cm3/molecule-sec
Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.410 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000386 (Junge-Pankow, Mackay avg)
4.5E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 275.3 L/kg (MCI method)
Log Koc: 2.440 (MCI method)
Koc : 276.3 L/kg (Kow method)
Log Koc: 2.441 (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 v3.00):
Log BCF from regression-based method = 1.555 (BCF = 35.92 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1088 days (HL = 0.07784 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.346 (BCF = 22.16)
Log BAF Arnot-Gobas method (upper trophic) = 1.346 (BAF = 22.16)
log Kow used: 2.86 (estimated)
Volatilization from Water:
Henry LC: 4.99E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 17.22 hours
Half-Life from Model Lake : 301 hours (12.54 days)
Removal In Wastewater Treatment:
Total removal: 7.12 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.47 percent
Total to Air: 2.53 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0358 0.521 1000
Water 18.3 900 1000
Soil 81.4 1.8e+003 1000
Sediment 0.286 8.1e+003 0
Persistence Time: 895 hr