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 Num: 008002-66-2
SMILES : OCC=C(C)CCC=C(C)CCC=C(C)C
CHEM : Oils, chamomile, German
MOL FOR: C15 H26 O1
MOL WT : 222.37
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 319.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 3.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.94E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00525 (Modified Grain method)
MP (exp database): < 25 deg C
BP (exp database): 111 @ 0.35 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.287
log Kow used: 5.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.958 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.52E-004 atm-m3/mole (2.56E+001 Pa-m3/mole)
Group Method: 1.73E-005 atm-m3/mole (1.75E+000 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: 8.957E-006 atm-m3/mole (9.076E-001 Pa-m3/mole)
VP: 3.94E-005 mm Hg (source: MPBPVP)
WS: 1.29 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.77 (KowWin est)
Log Kaw used: -1.987 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.757
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8004
Biowin2 (Non-Linear Model) : 0.7249
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8677 (weeks )
Biowin4 (Primary Survey Model) : 3.6564 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4790
Biowin6 (MITI Non-Linear Model): 0.3591
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5599
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): 0.00525 Pa (3.94E-005 mm Hg)
Log Koa (Koawin est ): 7.757
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000571
Octanol/air (Koa) model: 1.4E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0202
Mackay model : 0.0437
Octanol/air (Koa) model: 0.00112
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 269.2483 E-12 cm3/molecule-sec
Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.602 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 12.793 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0319 (Junge-Pankow, Mackay avg)
0.00112 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1666 L/kg (MCI method)
Log Koc: 3.222 (MCI method)
Koc : 5072 L/kg (Kow method)
Log Koc: 3.705 (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 v3.00):
Log BCF from regression-based method = 3.472 (BCF = 2964 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0014 days (HL = 10.03 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.503 (BCF = 3181)
Log BAF Arnot-Gobas method (upper trophic) = 4.009 (BAF = 1.021e+004)
log Kow used: 5.77 (estimated)
Volatilization from Water:
Henry LC: 0.000252 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.986 hours
Half-Life from Model Lake : 179.4 hours (7.476 days)
Removal In Wastewater Treatment:
Total removal: 90.96 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.80 percent
Total to Air: 0.40 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0264 0.174 1000
Water 19.2 360 1000
Soil 79.8 720 1000
Sediment 1.03 3.24e+003 0
Persistence Time: 420 hr