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CAS Number: 479-18-5
SMILES : O=C(N(C(=O)c(n(cn1)CC(O)CO)c12)C)N2C
CHEM : Dyphylline
MOL FOR: C10 H14 N4 O4
MOL WT : 254.25
------------------------------ 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) = -1.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 530.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 226.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.59E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 3.46E-011 (Modified Grain method)
MP (exp database): 161.5 deg C
Subcooled liquid VP: 6.53E-012 mm Hg (25 deg C, Mod-Grain method)
: 8.71E-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): 1.93e+004
log Kow used: -1.46 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 3.33e+005 mg/L (25 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Imides
Substituted Ureas
Imidazoles
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.43E-017 atm-m3/mole (8.54E-012 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: 4.489E-018 atm-m3/mole (4.549E-013 Pa-m3/mole)
VP: 2.59E-013 mm Hg (source: MPBPVP)
WS: 1.93E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.46 (KowWin est)
Log Kaw used: -14.463 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.003
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9440
Biowin2 (Non-Linear Model) : 0.8367
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9573 (weeks )
Biowin4 (Primary Survey Model) : 3.7398 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3352
Biowin6 (MITI Non-Linear Model): 0.1315
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7332
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): 8.71E-010 Pa (6.53E-012 mm Hg)
Log Koa (Koawin est ): 13.003
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.45E+003
Octanol/air (Koa) model: 2.47
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.995
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.0048 E-12 cm3/molecule-sec
Half-Life = 0.306 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.667 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.995 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.2446 L/kg (Kow method)
Log Koc: -0.612 (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) = -2.7538 days (HL = 0.001763 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8937)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8937)
log Kow used: -1.46 (estimated)
Volatilization from Water:
Henry LC: 8.43E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.107E+013 hours (4.614E+011 days)
Half-Life from Model Lake : 1.208E+014 hours (5.034E+012 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 6.31e-005 7.33 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr