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CAS Num: 008006-81-3
SMILES : O=C(C)OCC=C(C)CCC=C(C)C
CHEM : Oils, ylang-ylang
MOL FOR: C12 H20 O2
MOL WT : 196.29
------------------------------ 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) = 4.48
Log Kow (Exper. database match) = 4.04
Exper. Ref: GRIFFIN,S ET AL. (1999)
Log Kow (Exper. database match) = 3.98
Exper. Ref: GRIFFIN,S ET AL. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 248.97 (Adapted Stein & Brown method)
Melting Pt (deg C): -6.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0463 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 6.17 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 240 deg C
VP (exp database): 3.30E-02 mm Hg (4.40E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 18.24
log Kow used: 3.98 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 57.985 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.42E-003 atm-m3/mole (2.45E+002 Pa-m3/mole)
Group Method: 3.62E-004 atm-m3/mole (3.67E+001 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: 6.556E-004 atm-m3/mole (6.643E+001 Pa-m3/mole)
VP: 0.0463 mm Hg (source: MPBPVP)
WS: 18.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.98 (exp database)
Log Kaw used: -1.005 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.985
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8283
Biowin2 (Non-Linear Model) : 0.9866
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9056 (weeks )
Biowin4 (Primary Survey Model) : 3.7935 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6342
Biowin6 (MITI Non-Linear Model): 0.6744
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6206
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.4 Pa (0.033 mm Hg)
Log Koa (Koawin est ): 4.985
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.82E-007
Octanol/air (Koa) model: 2.37E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.46E-005
Mackay model : 5.45E-005
Octanol/air (Koa) model: 1.9E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 178.0422 E-12 cm3/molecule-sec
Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.721 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.96E-005 (Junge-Pankow, Mackay avg)
1.9E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 503 L/kg (MCI method)
Log Koc: 2.702 (MCI method)
Koc : 1151 L/kg (Kow method)
Log Koc: 3.061 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec
Kb Half-Life at pH 8: 23.141 days
Kb Half-Life at pH 7: 231.410 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.293 (BCF = 196.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3271 days (HL = 0.4709 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.222 (BCF = 166.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.222 (BAF = 166.6)
log Kow used: 3.98 (expkow database)
Volatilization from Water:
Henry LC: 0.000362 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.696 hours
Half-Life from Model Lake : 157.8 hours (6.575 days)
Removal In Wastewater Treatment:
Total removal: 37.68 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 27.29 percent
Total to Air: 10.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.048 0.262 1000
Water 20.2 360 1000
Soil 79.3 720 1000
Sediment 0.399 3.24e+003 0
Persistence Time: 380 hr