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: 7220-78-2
SMILES : OC(C=C(CCC=C(C1)C)C)CC(O)(C=CC(C1)C(C)C)C
CHEM : 4,8,13-Cyclotetradecatriene-1,3-diol, 1,5,9-trimethyl-12-(1-methyleth
yl)- (VAN9CI)
MOL FOR: C20 H34 O2
MOL WT : 306.49
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 6.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 404.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 138.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.97E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 5.3E-007 (Modified Grain method)
Subcooled liquid VP: 5.56E-008 mm Hg (25 deg C, Mod-Grain method)
: 7.41E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02293
log Kow used: 6.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21.235 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 : 8.96E-006 atm-m3/mole (9.08E-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: 6.982E-008 atm-m3/mole (7.075E-003 Pa-m3/mole)
VP: 3.97E-009 mm Hg (source: MPBPVP)
WS: 0.0229 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.66 (KowWin est)
Log Kaw used: -3.436 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.096
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5764
Biowin2 (Non-Linear Model) : 0.1247
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4697 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3816 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1287
Biowin6 (MITI Non-Linear Model): 0.0202
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7444
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): 7.41E-006 Pa (5.56E-008 mm Hg)
Log Koa (Koawin est ): 10.096
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.405
Octanol/air (Koa) model: 0.00306
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.936
Mackay model : 0.97
Octanol/air (Koa) model: 0.197
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 254.5013 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.504 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 87.137497 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.938 Min
Fraction sorbed to airborne particulates (phi):
0.953 (Junge-Pankow, Mackay avg)
0.197 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1895 L/kg (MCI method)
Log Koc: 3.278 (MCI method)
Koc : 6110 L/kg (Kow method)
Log Koc: 3.786 (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 = 4.064 (BCF = 1.158e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3011 days (HL = 20.01 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.534 (BCF = 3418)
Log BAF Arnot-Gobas method (upper trophic) = 5.204 (BAF = 1.601e+005)
log Kow used: 6.66 (estimated)
Volatilization from Water:
Henry LC: 8.96E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 116.2 hours (4.841 days)
Half-Life from Model Lake : 1414 hours (58.93 days)
Removal In Wastewater Treatment:
Total removal: 93.62 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.84 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 0.0113 0.24 1000
Water 17.3 900 1000
Soil 81.2 1.8e+003 1000
Sediment 1.51 8.1e+003 0
Persistence Time: 1.06e+003 hr