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: 16683-27-5
SMILES : CC1C2C(CC3C2(CCC4C3CCC5C4(C(CC(C5)O)O)C)C)OC16CCC(=C)CO6
CHEM :
MOL FOR: C27 H42 O4
MOL WT : 430.63
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 5.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 502.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 213.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.96E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 6.61E-011 (Modified Grain method)
Subcooled liquid VP: 5.05E-011 mm Hg (25 deg C, Mod-Grain method)
: 6.73E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.06028
log Kow used: 5.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.9457 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.94E-011 atm-m3/mole (5.00E-006 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: 4.662E-012 atm-m3/mole (4.724E-007 Pa-m3/mole)
VP: 4.96E-013 mm Hg (source: MPBPVP)
WS: 0.0603 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.29 (KowWin est)
Log Kaw used: -8.695 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.985
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3865
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9138 (months )
Biowin4 (Primary Survey Model) : 3.0055 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2820
Biowin6 (MITI Non-Linear Model): 0.0037
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6464
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): 6.73E-009 Pa (5.05E-011 mm Hg)
Log Koa (Koawin est ): 13.985
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 446
Octanol/air (Koa) model: 23.7
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 120.2746 E-12 cm3/molecule-sec
Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.067 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7544 L/kg (MCI method)
Log Koc: 3.878 (MCI method)
Koc : 703.2 L/kg (Kow method)
Log Koc: 2.847 (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 = 3.155 (BCF = 1430 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.0857 days (HL = 121.8 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.990 (BCF = 9781)
Log BAF Arnot-Gobas method (upper trophic) = 5.125 (BAF = 1.335e+005)
log Kow used: 5.29 (estimated)
Volatilization from Water:
Henry LC: 4.94E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.459E+007 hours (1.025E+006 days)
Half-Life from Model Lake : 2.683E+008 hours (1.118E+007 days)
Removal In Wastewater Treatment:
Total removal: 84.99 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 84.26 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 0.046 1.95 1000
Water 12.2 1.44e+003 1000
Soil 80.9 2.88e+003 1000
Sediment 6.85 1.3e+004 0
Persistence Time: 1.82e+003 hr