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CAS Number: 161050-58-4
SMILES : Cc1c(OC)cccc1C(=O)NN(C(C)(C)C)C(=O)c2cc(C)cc(C)c2
CHEM : RH-2485
MOL FOR: C22 H28 N2 O3
MOL WT : 368.48
------------------------------ 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) = 3.48
Log Kow (Exper. database match) = 3.70
Exper. Ref: TOMLIN,C (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 539.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 230.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.5E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 4.67E-009 (Modified Grain method)
MP (exp database): 204.5 deg C
Subcooled liquid VP: 2.78E-009 mm Hg (25 deg C, Mod-Grain method)
: 3.7E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.312
log Kow used: 3.70 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1 mg/L ( deg C)
Exper. Ref: TOMLIN,C (1997); <1 mg/L
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.7747 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.84E-012 atm-m3/mole (3.89E-007 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: 5.124E-012 atm-m3/mole (5.192E-007 Pa-m3/mole)
VP: 3.5E-011 mm Hg (source: MPBPVP)
WS: 3.31 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.70 (exp database)
Log Kaw used: -9.804 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.504
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6841
Biowin2 (Non-Linear Model) : 0.5082
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8901 (months )
Biowin4 (Primary Survey Model) : 3.0342 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3189
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3263
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): 3.71E-007 Pa (2.78E-009 mm Hg)
Log Koa (Koawin est ): 13.504
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.09
Octanol/air (Koa) model: 7.83
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.998
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.9518 E-12 cm3/molecule-sec
Half-Life = 0.275 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.295 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1086 L/kg (MCI method)
Log Koc: 3.036 (MCI method)
Koc : 352.6 L/kg (Kow method)
Log Koc: 2.547 (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 = 2.108 (BCF = 128.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2833 days (HL = 1.92 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.504 (BCF = 319.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.505 (BAF = 319.6)
log Kow used: 3.70 (expkow database)
Volatilization from Water:
Henry LC: 3.84E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.927E+008 hours (1.219E+007 days)
Half-Life from Model Lake : 3.193E+009 hours (1.33E+008 days)
Removal In Wastewater Treatment:
Total removal: 18.44 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 18.21 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 0.00428 6.59 1000
Water 9.47 1.44e+003 1000
Soil 89.8 2.88e+003 1000
Sediment 0.672 1.3e+004 0
Persistence Time: 2.76e+003 hr