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: 21738-29-4
SMILES : CC(=CCO)CCC1C(=C)CCC2C1(CCCC2(C)C)C
CHEM :
MOL FOR: C20 H34 O1
MOL WT : 290.49
------------------------------ 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) = 7.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 364.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 119.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.32E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.09E-005 (Modified Grain method)
Subcooled liquid VP: 1.98E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000264 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.03322
log Kow used: 7.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.095245 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.04E-004 atm-m3/mole (1.05E+001 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: 2.669E-006 atm-m3/mole (2.705E-001 Pa-m3/mole)
VP: 2.32E-007 mm Hg (source: MPBPVP)
WS: 0.0332 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.18 (KowWin est)
Log Kaw used: -2.371 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.551
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4001
Biowin2 (Non-Linear Model) : 0.0309
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2929 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2512 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4363
Biowin6 (MITI Non-Linear Model): 0.1567
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6817
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): 0.000264 Pa (1.98E-006 mm Hg)
Log Koa (Koawin est ): 9.551
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0114
Octanol/air (Koa) model: 0.000873
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.291
Mackay model : 0.476
Octanol/air (Koa) model: 0.0653
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 158.2548 E-12 cm3/molecule-sec
Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.811 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.384 (Junge-Pankow, Mackay avg)
0.0653 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.486E+004 L/kg (MCI method)
Log Koc: 4.396 (MCI method)
Koc : 3.056E+004 L/kg (Kow method)
Log Koc: 4.485 (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 = 4.035 (BCF = 1.084e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.7704 days (HL = 58.94 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.563 (BCF = 3660)
Log BAF Arnot-Gobas method (upper trophic) = 6.195 (BAF = 1.567e+006)
log Kow used: 7.18 (estimated)
Volatilization from Water:
Henry LC: 0.000104 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 11.33 hours
Half-Life from Model Lake : 266.6 hours (11.11 days)
Removal In Wastewater Treatment:
Total removal: 93.91 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.13 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0223 0.45 1000
Water 12.9 900 1000
Soil 76.4 1.8e+003 1000
Sediment 10.6 8.1e+003 0
Persistence Time: 1.14e+003 hr