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: 79473-25-9
SMILES : CCCC=CCC=CCCCCCCCc1cc(cc(c1)O)O
CHEM :
MOL FOR: C21 H32 O2
MOL WT : 316.49
------------------------------ 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) = 8.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 437.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 171.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.15E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.53E-007 (Modified Grain method)
Subcooled liquid VP: 3.81E-008 mm Hg (25 deg C, Mod-Grain method)
: 5.08E-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): 0.005233
log Kow used: 8.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.039442 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.63E-009 atm-m3/mole (2.66E-004 Pa-m3/mole)
Group Method: 8.29E-010 atm-m3/mole (8.40E-005 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: 9.152E-008 atm-m3/mole (9.273E-003 Pa-m3/mole)
VP: 1.15E-009 mm Hg (source: MPBPVP)
WS: 0.00523 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.03 (KowWin est)
Log Kaw used: -6.969 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.999
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9916
Biowin2 (Non-Linear Model) : 0.9401
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8360 (weeks )
Biowin4 (Primary Survey Model) : 3.6710 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3379
Biowin6 (MITI Non-Linear Model): 0.1979
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1320
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): 5.08E-006 Pa (3.81E-008 mm Hg)
Log Koa (Koawin est ): 14.999
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.591
Octanol/air (Koa) model: 245
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.955
Mackay model : 0.979
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 325.8418 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 341.0418 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 23.635 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 22.581 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 63.471 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 41.256 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.967 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.8E+006 L/kg (MCI method)
Log Koc: 6.255 (MCI method)
Koc : 5.017E+005 L/kg (Kow method)
Log Koc: 5.700 (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 = 3.025 (BCF = 1060 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2776 days (HL = 1.895 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.540 (BCF = 34.65)
Log BAF Arnot-Gobas method (upper trophic) = 2.336 (BAF = 216.6)
log Kow used: 8.03 (estimated)
Volatilization from Water:
Henry LC: 8.29E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.256E+006 hours (5.235E+004 days)
Half-Life from Model Lake : 1.371E+007 hours (5.711E+005 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.0219 0.452 1000
Water 8.61 360 1000
Soil 40.8 720 1000
Sediment 50.5 3.24e+003 0
Persistence Time: 908 hr