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CAS Number: 63038-10-8
SMILES : CCCCC1C2=C(C=CCC2)C(=O)O1
CHEM : (3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one
MOL FOR: C12 H16 O2
MOL WT : 192.26
------------------------------ 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) = 3.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 320.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000277 (Modified Grain method)
VP (Pa, 25 deg C) : 0.037 (Modified Grain method)
Subcooled liquid VP: 0.000662 mm Hg (25 deg C, Mod-Grain method)
: 0.0883 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 103.8
log Kow used: 3.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 33.723 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.04E-004 atm-m3/mole (2.07E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.751E-007 atm-m3/mole (6.840E-002 Pa-m3/mole)
VP: 0.000277 mm Hg (source: MPBPVP)
WS: 104 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.12 (KowWin est)
Log Kaw used: -2.079 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.199
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9386
Biowin2 (Non-Linear Model) : 0.9980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2129 (weeks )
Biowin4 (Primary Survey Model) : 4.0684 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6968
Biowin6 (MITI Non-Linear Model): 0.7558
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3410
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): 0.0883 Pa (0.000662 mm Hg)
Log Koa (Koawin est ): 5.199
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.4E-005
Octanol/air (Koa) model: 3.88E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00123
Mackay model : 0.00271
Octanol/air (Koa) model: 3.11E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 99.8833 E-12 cm3/molecule-sec
Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.285 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec
Half-Life = 0.005 Days (at 7E11 mol/cm3)
Half-Life = 7.419 Min
Fraction sorbed to airborne particulates (phi):
0.00197 (Junge-Pankow, Mackay avg)
3.11E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 726.2 L/kg (MCI method)
Log Koc: 2.861 (MCI method)
Koc : 384.8 L/kg (Kow method)
Log Koc: 2.585 (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 = 1.725 (BCF = 53.11 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4296 days (HL = 0.3718 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.862 (BCF = 72.85)
Log BAF Arnot-Gobas method (upper trophic) = 1.862 (BAF = 72.85)
log Kow used: 3.12 (estimated)
Volatilization from Water:
Henry LC: 0.000204 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.394 hours
Half-Life from Model Lake : 175.1 hours (7.296 days)
Removal In Wastewater Treatment:
Total removal: 14.99 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 6.39 percent
Total to Air: 8.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0184 0.118 1000
Water 20.3 360 1000
Soil 79.2 720 1000
Sediment 0.544 3.24e+003 0
Persistence Time: 410 hr