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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

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