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CAS Number: 35816-89-8
SMILES : CC(=CCc1c(ccc(c1)C(=O)C)O)C
CHEM :
MOL FOR: C13 H16 O2
MOL WT : 204.27
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 324.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 98.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.07E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00409 (Modified Grain method)
Subcooled liquid VP: 0.00016 mm Hg (25 deg C, Mod-Grain method)
: 0.0213 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 148.1
log Kow used: 3.55 (estimated)
no-melting pt equation used
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 148.1
log Kow used: 3.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2291.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.63E-009 atm-m3/mole (3.68E-004 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: 5.572E-008 atm-m3/mole (5.645E-003 Pa-m3/mole)
VP: 3.07E-005 mm Hg (source: MPBPVP)
WS: 148 mg/L (source: WSKOWWIN)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.63E-009 atm-m3/mole (3.68E-004 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: 5.572E-008 atm-m3/mole (5.645E-003 Pa-m3/mole)
VP: 3.07E-005 mm Hg (source: MPBPVP)
WS: 148 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.55 (KowWin est)
Log Kaw used: -6.829 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.379
Log Koa (experimental database): None
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.55 (KowWin est)
Log Kaw used: -6.829 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.379
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8276
Biowin2 (Non-Linear Model) : 0.7578
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7068 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5020 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2628
Biowin6 (MITI Non-Linear Model): 0.1510
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1954
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0213 Pa (0.00016 mm Hg)
Log Koa (Koawin est ): 10.379
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000141
Octanol/air (Koa) model: 0.00587
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00505
Mackay model : 0.0111
Octanol/air (Koa) model: 0.32
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 125.3615 E-12 cm3/molecule-sec
Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.024 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00809 (Junge-Pankow, Mackay avg)
0.32 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 125.3615 E-12 cm3/molecule-sec
Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.024 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00809 (Junge-Pankow, Mackay avg)
0.32 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1059 L/kg (MCI method)
Log Koc: 3.025 (MCI method)
Koc : 1783 L/kg (Kow method)
Log Koc: 3.251 (Kow method)
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1059 L/kg (MCI method)
Log Koc: 3.025 (MCI method)
Koc : 1783 L/kg (Kow method)
Log Koc: 3.251 (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 = 1.422 (BCF = 26.41 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5766 days (HL = 0.2651 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.934 (BCF = 85.92)
Log BAF Arnot-Gobas method (upper trophic) = 1.934 (BAF = 85.92)
log Kow used: 3.55 (estimated)
Volatilization from Water:
Henry LC: 3.63E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.305E+005 hours (9605 days)
Half-Life from Model Lake : 2.515E+006 hours (1.048E+005 days)
Volatilization from Water:
Henry LC: 3.63E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.305E+005 hours (9605 days)
Half-Life from Model Lake : 2.515E+006 hours (1.048E+005 days)
Removal In Wastewater Treatment:
Total removal: 14.22 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 14.03 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Removal In Wastewater Treatment:
Total removal: 14.22 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 14.03 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0122 0.487 1000
Water 15.4 900 1000
Soil 83.7 1.8e+003 1000
Sediment 0.905 8.1e+003 0
Persistence Time: 1.3e+003 hr