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CAS Number: 52793-97-2
SMILES : O=C3C2(CCC(C2(C)C)C3=Cc1ccc(cc1)N(OS(=O)(=O)C)(C)(C)C)C
CHEM : 4-((2-OXO-3-BORNYLIDENE)METHYL)PHENYLTRIMETHYLA*
MOL FOR: C21 H31 N1 O4 S1
MOL WT : 393.55
------------------------------ 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) = 3.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 638.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 277.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.21E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.62E-012 (Modified Grain method)
Subcooled liquid VP: 7.35E-012 mm Hg (25 deg C, Mod-Grain method)
: 9.8E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.379
log Kow used: 3.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.016151 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.93E-020 atm-m3/mole (6.01E-015 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: 8.491E-016 atm-m3/mole (8.604E-011 Pa-m3/mole)
VP: 1.21E-014 mm Hg (source: MPBPVP)
WS: 7.38 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.11 (KowWin est)
Log Kaw used: -17.615 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.725
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1992
Biowin2 (Non-Linear Model) : 0.0015
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8828 (months )
Biowin4 (Primary Survey Model) : 2.9508 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1211
Biowin6 (MITI Non-Linear Model): 0.0026
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8748
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): 9.8E-010 Pa (7.35E-012 mm Hg)
Log Koa (Koawin est ): 20.725
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.06E+003
Octanol/air (Koa) model: 1.3E+008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 88.3713 E-12 cm3/molecule-sec
Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.452 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):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1972 L/kg (MCI method)
Log Koc: 3.295 (MCI method)
Koc : 823 L/kg (Kow method)
Log Koc: 2.915 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9385 days (HL = 8.68 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.126 (BCF = 133.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.127 (BAF = 134.1)
log Kow used: 3.11 (estimated)
Volatilization from Water:
Henry LC: 5.93E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.959E+016 hours (8.161E+014 days)
Half-Life from Model Lake : 2.137E+017 hours (8.903E+015 days)
Removal In Wastewater Treatment:
Total removal: 6.74 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.61 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 6.74e-008 1.19 1000
Water 8.91 1.44e+003 1000
Soil 89.9 2.88e+003 1000
Sediment 1.21 1.3e+004 0
Persistence Time: 2.86e+003 hr