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CAS Number: 72843-51-7
SMILES : Cc1c(cc2c(c1)C(=CC(=O)C2(C)O)C(C)C)OC
CHEM :
MOL FOR: C16 H20 O3
MOL WT : 260.34
------------------------------ 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) = 3.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 372.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 139.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.38E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.12E-005 (Modified Grain method)
Subcooled liquid VP: 1.21E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000161 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 31.4
log Kow used: 3.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.4419 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Benzyl Alcohols
Ketone alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.60E-008 atm-m3/mole (1.62E-003 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: 9.142E-010 atm-m3/mole (9.263E-005 Pa-m3/mole)
VP: 8.38E-008 mm Hg (source: MPBPVP)
WS: 31.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.90 (KowWin est)
Log Kaw used: -6.184 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.084
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6331
Biowin2 (Non-Linear Model) : 0.4903
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2563 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3051 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3333
Biowin6 (MITI Non-Linear Model): 0.1323
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8323
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000161 Pa (1.21E-006 mm Hg)
Log Koa (Koawin est ): 10.084
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0186
Octanol/air (Koa) model: 0.00298
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.402
Mackay model : 0.598
Octanol/air (Koa) model: 0.192
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 136.7215 E-12 cm3/molecule-sec
Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.939 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Fraction sorbed to airborne particulates (phi):
0.5 (Junge-Pankow, Mackay avg)
0.192 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 113.1 L/kg (MCI method)
Log Koc: 2.053 (MCI method)
Koc : 836.3 L/kg (Kow method)
Log Koc: 2.922 (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 = 2.239 (BCF = 173.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0271 days (HL = 1.064 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.465 (BCF = 291.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.465 (BAF = 291.7)
log Kow used: 3.90 (estimated)
Volatilization from Water:
Henry LC: 1.6E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.904E+004 hours (2460 days)
Half-Life from Model Lake : 6.443E+005 hours (2.684E+004 days)
Removal In Wastewater Treatment:
Total removal: 25.72 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 25.43 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 0.0403 0.972 1000
Water 22.4 900 1000
Soil 77.4 1.8e+003 1000
Sediment 0.165 8.1e+003 0
Persistence Time: 1.01e+003 hr