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CAS Num: 008014-17-3


CHEM : Oils, petitgrain

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) = 4.39

Log Kow (Exper. database match) = 3.93

Exper. Ref: GRIFFIN,S ET AL. (1999)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 228.95 (Adapted Stein & Brown method)

Melting Pt (deg C): -2.09 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.131 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 17.5 (Mean VP of Antoine & Grain methods)

MP (exp database): < 25 deg C

BP (exp database): 220 deg C

VP (exp database): 1.11E-01 mm Hg (1.48E+001 Pa) at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 20.12

log Kow used: 3.93 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 40.617 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.74E-003 atm-m3/mole (1.76E+002 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: 1.682E-003 atm-m3/mole (1.704E+002 Pa-m3/mole)

VP: 0.131 mm Hg (source: MPBPVP)

WS: 20.1 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 3.93 (exp database)

Log Kaw used: -1.148 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.078

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6443

Biowin2 (Non-Linear Model) : 0.9294

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6935 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6401 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6648

Biowin6 (MITI Non-Linear Model): 0.6802

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1133

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): 14.8 Pa (0.111 mm Hg)

Log Koa (Koawin est ): 5.078

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 2.03E-007

Octanol/air (Koa) model: 2.94E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.32E-006

Mackay model : 1.62E-005

Octanol/air (Koa) model: 2.35E-006

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 116.2433 E-12 cm3/molecule-sec

Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.104 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.222 Min

Fraction sorbed to airborne particulates (phi):

1.18E-005 (Junge-Pankow, Mackay avg)

2.35E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 432.4 L/kg (MCI method)

Log Koc: 2.636 (MCI method)

Koc : 1080 L/kg (Kow method)

Log Koc: 3.033 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 4.610E-002 L/mol-sec

Kb Half-Life at pH 8: 174.013 days

Kb Half-Life at pH 7: 4.764 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.260 (BCF = 182 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4673 days (HL = 0.3409 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.096 (BCF = 124.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.096 (BAF = 124.7)

log Kow used: 3.93 (expkow database)

Volatilization from Water:

Henry LC: 0.00174 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.901 hours

Half-Life from Model Lake : 138.2 hours (5.759 days)

Removal In Wastewater Treatment:

Total removal: 54.06 percent

Total biodegradation: 0.21 percent

Total sludge adsorption: 22.37 percent

Total to Air: 31.48 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.13 0.494 1000

Water 21.6 900 1000

Soil 77.8 1.8e+003 1000

Sediment 0.518 8.1e+003 0

Persistence Time: 398 hr

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