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CAS Number: 5617-64-1
SMILES : C1C2C1C(=O)Oc3ccccc23
CHEM : 1a,7b-dihydro-1H-cyclopropa[c]chromen-2-one
MOL FOR: C10 H8 O2
MOL WT : 160.17
------------------------------ 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) = 1.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 299.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 59.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000982 (Modified Grain method)
VP (Pa, 25 deg C) : 0.131 (Modified Grain method)
Subcooled liquid VP: 0.00203 mm Hg (25 deg C, Mod-Grain method)
: 0.271 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6469
log Kow used: 1.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 165.32 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.85E-005 atm-m3/mole (1.87E+000 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: 3.199E-008 atm-m3/mole (3.242E-003 Pa-m3/mole)
VP: 0.000982 mm Hg (source: MPBPVP)
WS: 6.47E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.20 (KowWin est)
Log Kaw used: -3.121 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.321
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9001
Biowin2 (Non-Linear Model) : 0.9955
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9106 (weeks )
Biowin4 (Primary Survey Model) : 3.7771 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6346
Biowin6 (MITI Non-Linear Model): 0.7681
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4643
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): 0.271 Pa (0.00203 mm Hg)
Log Koa (Koawin est ): 4.321
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.11E-005
Octanol/air (Koa) model: 5.14E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0004
Mackay model : 0.000886
Octanol/air (Koa) model: 4.11E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.5030 E-12 cm3/molecule-sec
Half-Life = 3.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 36.641 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000643 (Junge-Pankow, Mackay avg)
4.11E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 227.9 L/kg (MCI method)
Log Koc: 2.358 (MCI method)
Koc : 33.36 L/kg (Kow method)
Log Koc: 1.523 (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 = 0.458 (BCF = 2.87 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3806 days (HL = 0.04163 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.276 (BCF = 1.89)
Log BAF Arnot-Gobas method (upper trophic) = 0.276 (BAF = 1.89)
log Kow used: 1.20 (estimated)
Volatilization from Water:
Henry LC: 1.85E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 41.34 hours (1.723 days)
Half-Life from Model Lake : 557.1 hours (23.21 days)
Removal In Wastewater Treatment:
Total removal: 2.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 1.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.89 73.3 1000
Water 24.9 360 1000
Soil 71 720 1000
Sediment 0.262 3.24e+003 0
Persistence Time: 461 hr