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: 2124-57-4
SMILES : O=C1C(=C(C(=O)c2c1cccc2)C)CC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(C)
C)C)C)C)C)C)C
CHEM : VITAMIN K2(35)
MOL FOR: C46 H64 O2
MOL WT : 649.02
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 18.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 724.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 317.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.82E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 2.43E-015 (Modified Grain method)
Subcooled liquid VP: 3.58E-014 mm Hg (25 deg C, Mod-Grain method)
: 4.77E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.66e-014
log Kow used: 18.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.4902e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Quinone/Hydroquinone
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.60E-005 atm-m3/mole (9.73E+000 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: 9.363E-004 atm-m3/mole (9.487E+001 Pa-m3/mole)
VP: 1.82E-017 mm Hg (source: MPBPVP)
WS: 1.66E-014 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 18.34 (KowWin est)
Log Kaw used: -2.406 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.746
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4522
Biowin2 (Non-Linear Model) : 0.0008
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7200 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8669 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2609
Biowin6 (MITI Non-Linear Model): 0.0003
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2224
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): 4.77E-012 Pa (3.58E-014 mm Hg)
Log Koa (Koawin est ): 20.746
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.28E+005
Octanol/air (Koa) model: 1.37E+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 = 638.4681 E-12 cm3/molecule-sec
Half-Life = 0.017 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.062 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 308.393738 E-17 cm3/molecule-sec
Half-Life = 0.004 Days (at 7E11 mol/cm3)
Half-Life = 5.351 Min
Reaction With Nitrate Radicals May Be Important!
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 : 1E+010 L/kg (MCI method)
Log Koc: 11.569 (MCI method)
Koc : 9.318E+011 L/kg (Kow method)
Log Koc: 11.969 (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) = 6.4232 days (HL = 2.649e+006 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.895)
log Kow used: 18.34 (estimated)
Volatilization from Water:
Henry LC: 9.6E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 18.14 hours
Half-Life from Model Lake : 411.5 hours (17.14 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.000786 0.073 1000
Water 6.46 4.32e+003 1000
Soil 93.5 8.64e+003 1000
Sediment 7.67e-005 3.89e+004 0
Persistence Time: 4.45e+003 hr