This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 85985-30-4
SMILES : CC(OCC)c1cnccn1
CHEM :
MOL FOR: C8 H12 N2 O1
MOL WT : 152.20
------------------------------ 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) = 0.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 217.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 36.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.106 (Modified Grain method)
VP (Pa, 25 deg C) : 14.2 (Modified Grain method)
Subcooled liquid VP: 0.136 mm Hg (25 deg C, Mod-Grain method)
: 18.1 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.147e+004
log Kow used: 0.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.3775e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.64E-008 atm-m3/mole (6.73E-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: 9.887E-007 atm-m3/mole (1.002E-001 Pa-m3/mole)
VP: 0.106 mm Hg (source: MPBPVP)
WS: 2.15E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.63 (KowWin est)
Log Kaw used: -5.566 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.196
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3277
Biowin2 (Non-Linear Model) : 0.0703
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8542 (weeks )
Biowin4 (Primary Survey Model) : 3.6184 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3260
Biowin6 (MITI Non-Linear Model): 0.2923
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1925
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): 18.1 Pa (0.136 mm Hg)
Log Koa (Koawin est ): 6.196
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.65E-007
Octanol/air (Koa) model: 3.85E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.98E-006
Mackay model : 1.32E-005
Octanol/air (Koa) model: 3.08E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.7203 E-12 cm3/molecule-sec
Half-Life = 0.571 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.856 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.61E-006 (Junge-Pankow, Mackay avg)
3.08E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 82.57 L/kg (MCI method)
Log Koc: 1.917 (MCI method)
Koc : 38.14 L/kg (Kow method)
Log Koc: 1.581 (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) = -0.9062 days (HL = 0.1241 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.104 (BCF = 1.271)
Log BAF Arnot-Gobas method (upper trophic) = 0.104 (BAF = 1.271)
log Kow used: 0.63 (estimated)
Volatilization from Water:
Henry LC: 6.64E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.088E+004 hours (453.3 days)
Half-Life from Model Lake : 1.188E+005 hours (4949 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.611 13.7 1000
Water 24.2 360 1000
Soil 75.1 720 1000
Sediment 0.125 3.24e+003 0
Persistence Time: 555 hr