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CAS Number: 17581-86-1
SMILES : C1Oc2c(O1)cc(cc2)C=CCO
CHEM :
MOL FOR: C10 H10 O3
MOL WT : 178.19
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 1.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 311.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 82.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.79E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00239 (Modified Grain method)
Subcooled liquid VP: 6.39E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00851 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4297
log Kow used: 1.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 810.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.84E-010 atm-m3/mole (1.86E-005 Pa-m3/mole)
Group Method: 1.14E-006 atm-m3/mole (1.16E-001 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: 9.767E-010 atm-m3/mole (9.896E-005 Pa-m3/mole)
VP: 1.79E-005 mm Hg (source: MPBPVP)
WS: 4.3E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.90 (KowWin est)
Log Kaw used: -8.124 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.024
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0853
Biowin2 (Non-Linear Model) : 0.9977
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8491 (weeks )
Biowin4 (Primary Survey Model) : 3.8743 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8398
Biowin6 (MITI Non-Linear Model): 0.8923
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7975
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): 0.00852 Pa (6.39E-005 mm Hg)
Log Koa (Koawin est ): 10.024
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000352
Octanol/air (Koa) model: 0.00259
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0126
Mackay model : 0.0274
Octanol/air (Koa) model: 0.172
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 79.4848 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 87.0848 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.615 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.474 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.02 (Junge-Pankow, Mackay avg)
0.172 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 18.16 L/kg (MCI method)
Log Koc: 1.259 (MCI method)
Koc : 47.47 L/kg (Kow method)
Log Koc: 1.676 (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 v3.01):
Log BCF from regression-based method = 0.668 (BCF = 4.656 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4219 days (HL = 0.3785 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.933 (BCF = 8.565)
Log BAF Arnot-Gobas method (upper trophic) = 0.933 (BAF = 8.565)
log Kow used: 1.90 (estimated)
Volatilization from Water:
Henry LC: 1.14E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 686.9 hours (28.62 days)
Half-Life from Model Lake : 7606 hours (316.9 days)
Removal In Wastewater Treatment:
Total removal: 2.23 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.07 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.227 1.79 1000
Water 36.6 360 1000
Soil 63 720 1000
Sediment 0.095 3.24e+003 0
Persistence Time: 388 hr