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CAS Num: 000542-28-9
SMILES : O=C1CCCCO1
CHEM : d-Valerolactone
MOL FOR: C5 H8 O2
MOL WT : 100.12
------------------------------ 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) = 0.19
Log Kow (Exper. database match) = -0.35
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 199.24 (Adapted Stein & Brown method)
Melting Pt (deg C): -31.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.138 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 18.4 (Mean VP of Antoine & Grain methods)
MP (exp database): -12.5 deg C
BP (exp database): 219 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.326e+005
log Kow used: -0.35 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 31779 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.36E-004 atm-m3/mole (1.38E+001 Pa-m3/mole)
Group Method: 2.56E-005 atm-m3/mole (2.60E+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: 7.816E-008 atm-m3/mole (7.919E-003 Pa-m3/mole)
VP: 0.138 mm Hg (source: MPBPVP)
WS: 2.33E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.35 (exp database)
Log Kaw used: -2.255 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 1.905
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8741
Biowin2 (Non-Linear Model) : 0.9966
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1181 (weeks )
Biowin4 (Primary Survey Model) : 3.9323 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8369
Biowin6 (MITI Non-Linear Model): 0.9538
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5279
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): 17.1 Pa (0.128 mm Hg)
Log Koa (Koawin est ): 1.905
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.76E-007
Octanol/air (Koa) model: 1.97E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.35E-006
Mackay model : 1.41E-005
Octanol/air (Koa) model: 1.58E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.0203 E-12 cm3/molecule-sec
Half-Life = 2.131 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.566 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.02E-005 (Junge-Pankow, Mackay avg)
1.58E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 11.8 L/kg (MCI method)
Log Koc: 1.072 (MCI method)
Koc : 4.634 L/kg (Kow method)
Log Koc: 0.666 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2769 days (HL = 0.005286 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.9016)
Log BAF Arnot-Gobas method (upper trophic) = -0.045 (BAF = 0.9016)
log Kow used: -0.35 (expkow database)
Volatilization from Water:
Henry LC: 2.56E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 23.91 hours
Half-Life from Model Lake : 344.7 hours (14.36 days)
Removal In Wastewater Treatment:
Total removal: 3.22 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.73 percent
Total to Air: 1.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.88 51.1 1000
Water 38.1 360 1000
Soil 57 720 1000
Sediment 0.0886 3.24e+003 0
Persistence Time: 356 hr