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: 999-81-5
SMILES : CLCCN(CL)(C)(C)C
CHEM : Chlormequat chloride
MOL FOR: C5 H13 CL2 N1
MOL WT : 158.07
------------------------------ 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) = -3.44
Log Kow (Exper. database match) = -3.80
Exper. Ref: BAKER,EA ET AL. (1992)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 368.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 132.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.33E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.1E-005 (Modified Grain method)
MP (exp database): 239 dec deg C
VP (exp database): 7.50E-08 mm Hg (1.00E-005 Pa) at 20 deg C
Subcooled liquid VP: 9.81E-006 mm Hg (20 deg C, exp database VP )
: 0.00131 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -3.80 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 9.96e+005 mg/L ( deg C)
Exper. Ref: BAKER,EA ET AL. (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1327.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.95E-012 atm-m3/mole (1.98E-007 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.60E-14 atm-m3/mole (1.62E-009 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.846E-014 atm-m3/mole (4.910E-009 Pa-m3/mole)
VP: 2.33E-007 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.80 (exp database)
Log Kaw used: -12.184 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.384
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5609
Biowin2 (Non-Linear Model) : 0.2519
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6767 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5191 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3338
Biowin6 (MITI Non-Linear Model): 0.1818
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1970
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): 0.00131 Pa (9.81E-006 mm Hg)
Log Koa (Koawin est ): 8.384
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00229
Octanol/air (Koa) model: 5.94E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0765
Mackay model : 0.155
Octanol/air (Koa) model: 0.00473
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.3580 E-12 cm3/molecule-sec
Half-Life = 1.454 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.444 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.116 (Junge-Pankow, Mackay avg)
0.00473 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 29.89 L/kg (MCI method)
Log Koc: 1.476 (MCI method)
Koc : 0.05446 L/kg (Kow method)
Log Koc: -1.264 (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) = -1.9659 days (HL = 0.01082 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -3.80 (expkow database)
Volatilization from Water:
Henry LC: 1.6E-014 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 4.601E+010 hours (1.917E+009 days)
Half-Life from Model Lake : 5.019E+011 hours (2.091E+010 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 2.16e-007 34.9 1000
Water 25.6 900 1000
Soil 74.3 1.8e+003 1000
Sediment 0.0853 8.1e+003 0
Persistence Time: 1.35e+003 hr