SMILES : CC1CCC(C(C)C(=O)O2)=C2C1
CHEM : 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-3,6-dimethyl-
CAS NUM: 013341-72-5
MOL FOR: C10 H14 O2
MOL WT : 166.22
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 2.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 285.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00304 (Modified Grain method)
Subcooled liquid VP: 0.00427 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 725.4
log Kow used: 2.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 421.08 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.04E-003 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 9.166E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.28 (KowWin est)
Log Kaw used: -1.079 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.359
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8426
Biowin2 (Non-Linear Model) : 0.9912
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9721 (weeks )
Biowin4 (Primary Survey Model) : 3.8369 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6463
Biowin6 (MITI Non-Linear Model): 0.6599
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5677
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): 0.569 Pa (0.00427 mm Hg)
Log Koa (Koawin est ): 3.359
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.27E-006
Octanol/air (Koa) model: 5.61E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00019
Mackay model : 0.000421
Octanol/air (Koa) model: 4.49E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 117.3652 E-12 cm3/molecule-sec
Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.094 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec
Half-Life = 0.024 Days (at 7E11 mol/cm3)
Half-Life = 34.337 Min
Fraction sorbed to airborne particulates (phi): 0.000306 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 216.6
Log Koc: 2.336
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.055 (BCF = 11.34)
log Kow used: 2.28 (estimated)
Volatilization from Water:
Henry LC: 0.00204 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.322 hours
Half-Life from Model Lake : 126.5 hours (5.271 days)
Removal In Wastewater Treatment:
Total removal: 46.24 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 1.69 percent
Total to Air: 44.49 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.357 0.454 1000
Water 49 360 1000
Soil 50.4 720 1000
Sediment 0.245 3.24e+003 0
Persistence Time: 135 hr